-
Name
tert-butyl 4-(2-(Trifluoromethyl)phenoxy)piperidine-1-carboxylate
- EINECS
- CAS No. 921605-76-7
- Article Data16
- CAS DataBase
- Density 1.2 g/cm3
- Solubility
- Melting Point
- Formula C17H22F3NO3
- Boiling Point 394.295 °C at 760 mmHg
- Molecular Weight 345.362
- Flash Point 192.263 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 4-[2-(TRIFLUOROMETHYL)PHENOXY]-1-PIPERIDINECARBOXYLIC ACID1,1-DIMETHYLETHYL ESTER
- PSA 38.77000
- LogP 4.42160
tert-Butyl 4-[2-(trifluoromethyl)phenoxy]piperidine-1-carboxylate Specification
This product is an organic compound with the formula C17H22F3NO3. The systematic name of this chemical is tert-butyl 4-[2-(trifluoromethyl)phenoxy]piperidine-1-carboxylate. With the CAS registry number 921605-76-7, it is also named as 1-piperidinecarboxylic acid, 4-[2-(trifluoromethyl)phenoxy]-, 1,1-dimethylethyl ester.
The other characteristics of tert-Butyl 4-[2-(trifluoromethyl)phenoxy]piperidine-1-carboxylate can be summarized as: (1)ACD/LogP: 4.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.154; (4)ACD/LogD (pH 7.4): 4.154; (5)ACD/BCF (pH 5.5): 845.276; (6)ACD/BCF (pH 7.4): 845.276; (7)ACD/KOC (pH 5.5): 4332.578; (8)ACD/KOC (pH 7.4): 4332.578; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 38.77 Å2; (13)Index of Refraction: 1.487; (14)Molar Refractivity: 82.716 cm3; (15)Molar Volume: 287.694 cm3; (16)Polarizability: 32.791×10-24 cm3; (17)Surface Tension: 35.699 dyne/cm; (18)Density: 1.2 g/cm3; (19)Flash Point: 192.263 °C; (20)Enthalpy of Vaporization: 64.43 kJ/mol; (21)Boiling Point: 394.295 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:CC(C)(C)OC(=O)N1CCC(CC1)Oc2ccccc2C(F)(F)F
2. InChI:InChI=1/C17H22F3NO3/c1-16(2,3)24-15(22)21-10-8-12(9-11-21)23-14-7-5-4-6-13(14)17(18,19)20/h4-7,12H,8-11H2,1-3H3
3. InChIKey:NMYLUTZGNZLFET-UHFFFAOYAY
4. Std. InChI:InChI=1S/C17H22F3NO3/c1-16(2,3)24-15(22)21-10-8-12(9-11-21)23-14-7-5-4-6-13(14)17(18,19)20/h4-7,12H,8-11H2,1-3H3
5. Std. InChIKey:NMYLUTZGNZLFET-UHFFFAOYSA-N
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