2,2,2-trifluoroethyl N-[(4-propan-2-ylphenyl)methyl]carbamate

C13H16F3NO2 — CID 61382490

IUPAC2,2,2-trifluoroethyl N-[(4-propan-2-ylphenyl)methyl]carbamate
SMILESCC(C)c1ccc(CNC(=O)OCC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO2/c1-9(2)11-5-3-10(4-6-11)7-17-12(18)19-8-13(14,15)16/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyXMRHQSOMLZBYKG-UHFFFAOYSA-N
MW275.27 g/mol
LogP3.60
Rot. Bonds4

About 2,2,2-trifluoroethyl N-[(4-propan-2-ylphenyl)methyl]carbamate

2,2,2-trifluoroethyl N-[(4-propan-2-ylphenyl)methyl]carbamate (PubChem CID 61382490) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[(4-propan-2-ylphenyl)methyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[(4-propan-2-ylphenyl)methyl]carbamate
PubChem CID61382490
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Name2,2,2-trifluoroethyl N-[(4-propan-2-ylphenyl)methyl]carbamate
SMILESCC(C)c1ccc(CNC(=O)OCC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO2/c1-9(2)11-5-3-10(4-6-11)7-17-12(18)19-8-13(14,15)16/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKeyXMRHQSOMLZBYKG-UHFFFAOYSA-N
XLogP3.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,2-trifluoroethyl N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 61382588
2,2,2-trifluoroethyl N-[2-(4-propan-2-ylphenyl)sulfanylethyl]carbamate
CID 56529708
tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774
(4-propan-2-ylphenyl)methyl N-benzylcarbamate
CID 141057085
2-amino-3,3,3-trifluoro-2-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 79811205
2,2,2-trifluoroethyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
CID 65173485
N-[(4-propan-2-ylphenyl)methyl]-4-(trifluoromethyl)benzamide
CID 71822293
2,2,2-trifluoroethyl N-[1-(4-chlorophenyl)ethyl]carbamate
CID 65173896
2-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 59487519
N-[(4-propan-2-ylphenyl)methyl]carbamoyl chloride
CID 115194584
2-methoxy-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 112685779
2-[(2-methylpropan-2-yl)oxy]-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 112605367

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[(4-propan-2-ylphenyl)methyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[(4-propan-2-ylphenyl)methyl]carbamate (CID 61382490) is 2,2,2-trifluoroethyl N-[(4-propan-2-ylphenyl)methyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[(4-propan-2-ylphenyl)methyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[(4-propan-2-ylphenyl)methyl]carbamate is CC(C)c1ccc(CNC(=O)OCC(F)(F)F)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[(4-propan-2-ylphenyl)methyl]carbamate?
The InChIKey is XMRHQSOMLZBYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-9(2)11-5-3-10(4-6-11)7-17-12(18)19-8-13(14,15)16/h3-6,9H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2,2,2-trifluoroethyl N-[(4-propan-2-ylphenyl)methyl]carbamate?
2,2,2-trifluoroethyl N-[(4-propan-2-ylphenyl)methyl]carbamate has a molecular weight of 275.27 g/mol, XLogP of 3.60, 4 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-[(4-propan-2-ylphenyl)methyl]carbamate is sourced from PubChem (CID 61382490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).