2,2,2-trifluoroethyl N-(3-chloro-4-cyanophenyl)carbamate

C10H6ClF3N2O2 — CID 43168455

IUPAC2,2,2-trifluoroethyl N-(3-chloro-4-cyanophenyl)carbamate
SMILESN#Cc1ccc(NC(=O)OCC(F)(F)F)cc1Cl
InChIInChI=1S/C10H6ClF3N2O2/c11-8-3-7(2-1-6(8)4-15)16-9(17)18-5-10(12,13)14/h1-3H,5H2,(H,16,17)
InChIKeyQLWPVESAWPCBGM-UHFFFAOYSA-N
MW278.62 g/mol
LogP3.32
Rot. Bonds2

About 2,2,2-trifluoroethyl N-(3-chloro-4-cyanophenyl)carbamate

2,2,2-trifluoroethyl N-(3-chloro-4-cyanophenyl)carbamate (PubChem CID 43168455) has the molecular formula C10H6ClF3N2O2 and a molecular weight of 278.62 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(3-chloro-4-cyanophenyl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(3-chloro-4-cyanophenyl)carbamate
PubChem CID43168455
Molecular FormulaC10H6ClF3N2O2
Molecular Weight278.62 g/mol
Exact Mass278.01
IUPAC Name2,2,2-trifluoroethyl N-(3-chloro-4-cyanophenyl)carbamate
SMILESN#Cc1ccc(NC(=O)OCC(F)(F)F)cc1Cl
InChIInChI=1S/C10H6ClF3N2O2/c11-8-3-7(2-1-6(8)4-15)16-9(17)18-5-10(12,13)14/h1-3H,5H2,(H,16,17)
InChIKeyQLWPVESAWPCBGM-UHFFFAOYSA-N
XLogP3.32
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.62
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-trifluoroethyl N-[3-(3-chloro-4-cyanoanilino)-3-oxopropyl]carbamate
CID 60560770
2,2,2-trifluoroethyl N-(4-chlorophenyl)carbamate
CID 9106578
N-(3-chloro-4-cyanophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24534784
2-(2-aminoethoxy)-N-(3-chloro-4-cyanophenyl)acetamide
CID 79463983
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 7767405
methyl 4-(3-chloro-4-cyanoanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
CID 4765001
1-(4-aminophenyl)-3-(3-chloro-4-cyanophenyl)urea
CID 43469099
3-amino-N-(3-chloro-4-cyanophenyl)-2,2,3-trimethylbutanamide
CID 65264787
tert-butyl N-[2-(3-chloro-4-cyanoanilino)ethyl]carbamate
CID 115620922
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8014507
1-(3-chloro-4-cyanophenyl)-3-ethylurea
CID 115569840

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-(3-chloro-4-cyanophenyl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(3-chloro-4-cyanophenyl)carbamate (CID 43168455) is 2,2,2-trifluoroethyl N-(3-chloro-4-cyanophenyl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(3-chloro-4-cyanophenyl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(3-chloro-4-cyanophenyl)carbamate is N#Cc1ccc(NC(=O)OCC(F)(F)F)cc1Cl.
What is the InChIKey of 2,2,2-trifluoroethyl N-(3-chloro-4-cyanophenyl)carbamate?
The InChIKey is QLWPVESAWPCBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF3N2O2/c11-8-3-7(2-1-6(8)4-15)16-9(17)18-5-10(12,13)14/h1-3H,5H2,(H,16,17).
What are the key properties of 2,2,2-trifluoroethyl N-(3-chloro-4-cyanophenyl)carbamate?
2,2,2-trifluoroethyl N-(3-chloro-4-cyanophenyl)carbamate has a molecular weight of 278.62 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-(3-chloro-4-cyanophenyl)carbamate is sourced from PubChem (CID 43168455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).