2,2,2-trifluoroethyl N-(2,3,4-trifluorophenyl)carbamate

C9H5F6NO2 — CID 39871456

IUPAC2,2,2-trifluoroethyl N-(2,3,4-trifluorophenyl)carbamate
SMILESO=C(Nc1ccc(F)c(F)c1F)OCC(F)(F)F
InChIInChI=1S/C9H5F6NO2/c10-4-1-2-5(7(12)6(4)11)16-8(17)18-3-9(13,14)15/h1-2H,3H2,(H,16,17)
InChIKeyIRELMEOWQOTGBB-UHFFFAOYSA-N
MW273.13 g/mol
LogP3.21
Rot. Bonds2

About 2,2,2-trifluoroethyl N-(2,3,4-trifluorophenyl)carbamate

2,2,2-trifluoroethyl N-(2,3,4-trifluorophenyl)carbamate (PubChem CID 39871456) has the molecular formula C9H5F6NO2 and a molecular weight of 273.13 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(2,3,4-trifluorophenyl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(2,3,4-trifluorophenyl)carbamate
PubChem CID39871456
Molecular FormulaC9H5F6NO2
Molecular Weight273.13 g/mol
Exact Mass273.02
IUPAC Name2,2,2-trifluoroethyl N-(2,3,4-trifluorophenyl)carbamate
SMILESO=C(Nc1ccc(F)c(F)c1F)OCC(F)(F)F
InChIInChI=1S/C9H5F6NO2/c10-4-1-2-5(7(12)6(4)11)16-8(17)18-3-9(13,14)15/h1-2H,3H2,(H,16,17)
InChIKeyIRELMEOWQOTGBB-UHFFFAOYSA-N
XLogP3.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 61170588
2,2,2-trifluoroethyl N-(4-chlorophenyl)carbamate
CID 9106578
2,2,2-trifluoroethyl N-(2-bromo-5-chlorophenyl)carbamate
CID 81271801
5-fluoro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 61170206
2,2,2-trifluoroethyl N-(3-hydroxy-2,4-dimethylphenyl)carbamate
CID 65173317
2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 61169225
2,2,2-trifluoroethyl N-[5-chloro-2-(dimethylamino)phenyl]carbamate
CID 65173264
2,2,2-trifluoroethyl N-(2-hydroxy-4-nitrophenyl)carbamate
CID 107746041
N-(2,3,4-trifluorophenyl)carbamoyl chloride
CID 135378895
2,2,2-trifluoroethyl N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamate
CID 65173849
2,2,2-trifluoroethyl N-(5-chloro-2-pyrazol-1-ylphenyl)carbamate
CID 65173978
2,2,2-trifluoroethyl N-(2-bromo-4,6-difluorophenyl)carbamate
CID 43347868

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-(2,3,4-trifluorophenyl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(2,3,4-trifluorophenyl)carbamate (CID 39871456) is 2,2,2-trifluoroethyl N-(2,3,4-trifluorophenyl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(2,3,4-trifluorophenyl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(2,3,4-trifluorophenyl)carbamate is O=C(Nc1ccc(F)c(F)c1F)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-(2,3,4-trifluorophenyl)carbamate?
The InChIKey is IRELMEOWQOTGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F6NO2/c10-4-1-2-5(7(12)6(4)11)16-8(17)18-3-9(13,14)15/h1-2H,3H2,(H,16,17).
What are the key properties of 2,2,2-trifluoroethyl N-(2,3,4-trifluorophenyl)carbamate?
2,2,2-trifluoroethyl N-(2,3,4-trifluorophenyl)carbamate has a molecular weight of 273.13 g/mol, XLogP of 3.21, 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-(2,3,4-trifluorophenyl)carbamate is sourced from PubChem (CID 39871456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).