tert-butyl N-phenyl-N-(trifluoromethyl)carbamate

C12H14F3NO2 — CID 69487497

IUPACtert-butyl N-phenyl-N-(trifluoromethyl)carbamate
SMILESCC(C)(C)OC(=O)N(c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO2/c1-11(2,3)18-10(17)16(12(13,14)15)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyJZSVFMCORWKUOK-UHFFFAOYSA-N
MW261.24 g/mol
LogP3.95
Rot. Bonds1

About tert-butyl N-phenyl-N-(trifluoromethyl)carbamate

tert-butyl N-phenyl-N-(trifluoromethyl)carbamate (PubChem CID 69487497) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is tert-butyl N-phenyl-N-(trifluoromethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-phenyl-N-(trifluoromethyl)carbamate
PubChem CID69487497
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Nametert-butyl N-phenyl-N-(trifluoromethyl)carbamate
SMILESCC(C)(C)OC(=O)N(c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO2/c1-11(2,3)18-10(17)16(12(13,14)15)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyJZSVFMCORWKUOK-UHFFFAOYSA-N
XLogP3.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1,1-dimethyl-3-phenyl-3-(trifluoromethyl)urea
CID 15700483
2-methyl-N-phenyl-N-(trifluoromethyl)propanamide
CID 56944922
(2S)-2-[4-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2-(4-fluorophenyl)propanoic acid
CID 151542424
tert-butyl N-[3,5-bis[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylhydrazinyl]anilino]-N-phenylcarbamate
CID 102187327
tert-butyl N-(2-hydroxypropyl)-N-phenylcarbamate
CID 102052832
tert-butyl N-[4-(4-methyl-N-[4-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]phenyl]anilino)phenyl]-N-phenylcarbamate
CID 122607216
tert-butyl N-[(1E)-buta-1,3-dienyl]-N-phenylcarbamate
CID 122218361
tert-butyl N-fluoro-N-(4-hydroxyphenyl)carbamate
CID 87378206
tert-butyl N-amino-N-[3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate
CID 70671905
tert-butyl N-phenyl-N-(phenylsulfamoyl)carbamate
CID 101179640
tert-butyl N-phenyl-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbamate
CID 66990367
tert-butyl N-hexyl-N-phenylcarbamate
CID 135064745

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-phenyl-N-(trifluoromethyl)carbamate?
The IUPAC name of tert-butyl N-phenyl-N-(trifluoromethyl)carbamate (CID 69487497) is tert-butyl N-phenyl-N-(trifluoromethyl)carbamate.
What is the SMILES notation for tert-butyl N-phenyl-N-(trifluoromethyl)carbamate?
The canonical SMILES for tert-butyl N-phenyl-N-(trifluoromethyl)carbamate is CC(C)(C)OC(=O)N(c1ccccc1)C(F)(F)F.
What is the InChIKey of tert-butyl N-phenyl-N-(trifluoromethyl)carbamate?
The InChIKey is JZSVFMCORWKUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-11(2,3)18-10(17)16(12(13,14)15)9-7-5-4-6-8-9/h4-8H,1-3H3.
What are the key properties of tert-butyl N-phenyl-N-(trifluoromethyl)carbamate?
tert-butyl N-phenyl-N-(trifluoromethyl)carbamate has a molecular weight of 261.24 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-phenyl-N-(trifluoromethyl)carbamate is sourced from PubChem (CID 69487497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).