2,2,2-trifluoroethyl N-(1-phenylbutyl)carbamate

C13H16F3NO2 — CID 60705858

IUPAC2,2,2-trifluoroethyl N-(1-phenylbutyl)carbamate
SMILESCCCC(NC(=O)OCC(F)(F)F)c1ccccc1
InChIInChI=1S/C13H16F3NO2/c1-2-6-11(10-7-4-3-5-8-10)17-12(18)19-9-13(14,15)16/h3-5,7-8,11H,2,6,9H2,1H3,(H,17,18)
InChIKeyZNYRQPBUXSCCSG-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.82
Rot. Bonds5

About 2,2,2-trifluoroethyl N-(1-phenylbutyl)carbamate

2,2,2-trifluoroethyl N-(1-phenylbutyl)carbamate (PubChem CID 60705858) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(1-phenylbutyl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(1-phenylbutyl)carbamate
PubChem CID60705858
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name2,2,2-trifluoroethyl N-(1-phenylbutyl)carbamate
SMILESCCCC(NC(=O)OCC(F)(F)F)c1ccccc1
InChIInChI=1S/C13H16F3NO2/c1-2-6-11(10-7-4-3-5-8-10)17-12(18)19-9-13(14,15)16/h3-5,7-8,11H,2,6,9H2,1H3,(H,17,18)
InChIKeyZNYRQPBUXSCCSG-UHFFFAOYSA-N
XLogP3.82
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 ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl N-(1-phenylbutyl)carbamate
CID 101400436
methyl 2-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)acetate
CID 65173497
1-phenylbutylurea
CID 2852079
1-(1-phenylbutyl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
CID 112816056
2,2,2-trichloroethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
CID 101490832
ethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
CID 7023599
2,2,2-trifluoroethyl (2S)-2-phenylpropanoate
CID 100921742
(2R)-2-chloro-N-[(1S)-1-phenylbutyl]propanamide
CID 2466708
3-(ethoxycarbonylamino)-3-phenylpropanoic acid;hydrochloride
CID 174330958
3-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid
CID 60706861
4-fluoro-N-(1-phenylbutyl)benzamide
CID 60657146
2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)heptanoate
CID 102186503

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-(1-phenylbutyl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(1-phenylbutyl)carbamate (CID 60705858) is 2,2,2-trifluoroethyl N-(1-phenylbutyl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(1-phenylbutyl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(1-phenylbutyl)carbamate is CCCC(NC(=O)OCC(F)(F)F)c1ccccc1.
What is the InChIKey of 2,2,2-trifluoroethyl N-(1-phenylbutyl)carbamate?
The InChIKey is ZNYRQPBUXSCCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-2-6-11(10-7-4-3-5-8-10)17-12(18)19-9-13(14,15)16/h3-5,7-8,11H,2,6,9H2,1H3,(H,17,18).
What are the key properties of 2,2,2-trifluoroethyl N-(1-phenylbutyl)carbamate?
2,2,2-trifluoroethyl N-(1-phenylbutyl)carbamate has a molecular weight of 275.27 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-(1-phenylbutyl)carbamate is sourced from PubChem (CID 60705858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).