2,2,2-trifluoroethyl N-(4-chlorophenyl)carbamate

C9H7ClF3NO2 — CID 9106578

IUPAC2,2,2-trifluoroethyl N-(4-chlorophenyl)carbamate
SMILESO=C(Nc1ccc(Cl)cc1)OCC(F)(F)F
InChIInChI=1S/C9H7ClF3NO2/c10-6-1-3-7(4-2-6)14-8(15)16-5-9(11,12)13/h1-4H,5H2,(H,14,15)
InChIKeyXRRXDEMRTNDOQJ-UHFFFAOYSA-N
MW253.61 g/mol
LogP3.45
Rot. Bonds2

About 2,2,2-trifluoroethyl N-(4-chlorophenyl)carbamate

2,2,2-trifluoroethyl N-(4-chlorophenyl)carbamate (PubChem CID 9106578) has the molecular formula C9H7ClF3NO2 and a molecular weight of 253.61 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(4-chlorophenyl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(4-chlorophenyl)carbamate
PubChem CID9106578
Molecular FormulaC9H7ClF3NO2
Molecular Weight253.61 g/mol
Exact Mass253.01
IUPAC Name2,2,2-trifluoroethyl N-(4-chlorophenyl)carbamate
SMILESO=C(Nc1ccc(Cl)cc1)OCC(F)(F)F
InChIInChI=1S/C9H7ClF3NO2/c10-6-1-3-7(4-2-6)14-8(15)16-5-9(11,12)13/h1-4H,5H2,(H,14,15)
InChIKeyXRRXDEMRTNDOQJ-UHFFFAOYSA-N
XLogP3.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.61
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,2-trifluoroethyl N-[4-(diethylamino)phenyl]carbamate
CID 63180338
2,2,2-trifluoroethyl N-(4-ethylsulfonylphenyl)carbamate
CID 65173666
2,2,2-trifluoroethyl N-(2-bromo-5-chlorophenyl)carbamate
CID 81271801
2,2,2-trifluoroethyl N-[4-(pyridin-4-ylmethyl)phenyl]carbamate
CID 47092192
2,2,2-trifluoroethyl N-(3-chloro-4-cyanophenyl)carbamate
CID 43168455
2,2,2-trifluoroethyl N-[5-chloro-2-(dimethylamino)phenyl]carbamate
CID 65173264
2,2,2-trifluoroethyl N-[1-(4-chlorophenyl)ethyl]carbamate
CID 65173896
5-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 61170588
2,2,2-trifluoroethyl N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]carbamate
CID 65168946
2,2,2-trifluoroethyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 39871511
N-(4-chlorophenyl)-4,4,4-trifluorobutanamide
CID 155941225
2,2,2-trifluoroethyl N-[4-(2-oxopyrrolidin-1-yl)phenyl]carbamate
CID 65173490

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-(4-chlorophenyl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(4-chlorophenyl)carbamate (CID 9106578) is 2,2,2-trifluoroethyl N-(4-chlorophenyl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(4-chlorophenyl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(4-chlorophenyl)carbamate is O=C(Nc1ccc(Cl)cc1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-(4-chlorophenyl)carbamate?
The InChIKey is XRRXDEMRTNDOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO2/c10-6-1-3-7(4-2-6)14-8(15)16-5-9(11,12)13/h1-4H,5H2,(H,14,15).
What are the key properties of 2,2,2-trifluoroethyl N-(4-chlorophenyl)carbamate?
2,2,2-trifluoroethyl N-(4-chlorophenyl)carbamate has a molecular weight of 253.61 g/mol, XLogP of 3.45, 2 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-chlorophenyl)carbamate is sourced from PubChem (CID 9106578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).