4-phenylbutan-2-yl N-(2,2,2-trifluoroethyl)carbamate

C13H16F3NO2 — CID 70951772

IUPAC4-phenylbutan-2-yl N-(2,2,2-trifluoroethyl)carbamate
SMILESCC(CCc1ccccc1)OC(=O)NCC(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-10(7-8-11-5-3-2-4-6-11)19-12(18)17-9-13(14,15)16/h2-6,10H,7-9H2,1H3,(H,17,18)
InChIKeyIKUBRPHUCCPUCC-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.30
Rot. Bonds5

About 4-phenylbutan-2-yl N-(2,2,2-trifluoroethyl)carbamate

4-phenylbutan-2-yl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 70951772) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 4-phenylbutan-2-yl N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name4-phenylbutan-2-yl N-(2,2,2-trifluoroethyl)carbamate
PubChem CID70951772
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name4-phenylbutan-2-yl N-(2,2,2-trifluoroethyl)carbamate
SMILESCC(CCc1ccccc1)OC(=O)NCC(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-10(7-8-11-5-3-2-4-6-11)19-12(18)17-9-13(14,15)16/h2-6,10H,7-9H2,1H3,(H,17,18)
InChIKeyIKUBRPHUCCPUCC-UHFFFAOYSA-N
XLogP3.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Tmc-49A
CID 10176847
Carbamic acid, phenethyl-, isopropyl ester
CID 46078
Carbamic acid, methyl-, 3-phenylpropyl ester
CID 56203
Carbamic acid, isopropyl-, 3-phenylpropyl ester
CID 56352
Carbamic acid, propyl-, 3-phenylpropyl ester
CID 56353
Carbamic acid, (2-(diethylamino)ethyl)-, phenethyl ester, monohydrochloride
CID 58443
Carbamic acid, (2-(diethylamino)ethyl)-, 3-phenylpropyl ester, monohydrochloride
CID 58445
Carbamic acid, (2-(dimethylamino)ethyl)-, phenethyl ester, monohydrochloride
CID 58448
cyclohexyl N-(5-phenylpentyl)carbamate
CID 53348143
3-phenylpropyl N-(2,2,2-trifluoroethyl)carbamate
CID 70951813
1,3-diphenylpropyl N-(2,2,2-trifluoroethyl)carbamate
CID 70951814
octyl N-benzylcarbamate
CID 18954165

Frequently Asked Questions

What is the IUPAC name of 4-phenylbutan-2-yl N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of 4-phenylbutan-2-yl N-(2,2,2-trifluoroethyl)carbamate (CID 70951772) is 4-phenylbutan-2-yl N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for 4-phenylbutan-2-yl N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for 4-phenylbutan-2-yl N-(2,2,2-trifluoroethyl)carbamate is CC(CCc1ccccc1)OC(=O)NCC(F)(F)F.
What is the InChIKey of 4-phenylbutan-2-yl N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is IKUBRPHUCCPUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-10(7-8-11-5-3-2-4-6-11)19-12(18)17-9-13(14,15)16/h2-6,10H,7-9H2,1H3,(H,17,18).
What are the key properties of 4-phenylbutan-2-yl N-(2,2,2-trifluoroethyl)carbamate?
4-phenylbutan-2-yl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 275.27 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbutan-2-yl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 70951772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).