3-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid

C10H7ClF3NO4 — CID 107049052

IUPAC3-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
SMILESO=C(Nc1c(Cl)cccc1C(=O)O)OCC(F)(F)F
InChIInChI=1S/C10H7ClF3NO4/c11-6-3-1-2-5(8(16)17)7(6)15-9(18)19-4-10(12,13)14/h1-3H,4H2,(H,15,18)(H,16,17)
InChIKeyOHTKDNBFGIJFGL-UHFFFAOYSA-N
MW297.62 g/mol
LogP3.15
Rot. Bonds3

About 3-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid

3-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid (PubChem CID 107049052) has the molecular formula C10H7ClF3NO4 and a molecular weight of 297.62 g/mol. Its IUPAC name is 3-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid.

Molecular Properties

Compound Name3-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
PubChem CID107049052
Molecular FormulaC10H7ClF3NO4
Molecular Weight297.62 g/mol
Exact Mass297.00
IUPAC Name3-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
SMILESO=C(Nc1c(Cl)cccc1C(=O)O)OCC(F)(F)F
InChIInChI=1S/C10H7ClF3NO4/c11-6-3-1-2-5(8(16)17)7(6)15-9(18)19-4-10(12,13)14/h1-3H,4H2,(H,15,18)(H,16,17)
InChIKeyOHTKDNBFGIJFGL-UHFFFAOYSA-N
XLogP3.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.62
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 61169225
5-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 61170588
2,2,2-trifluoroethyl N-(2,6-diethylphenyl)carbamate
CID 39871495
3-methoxy-2-(2,2,2-trichloroethoxycarbonylamino)benzoic acid
CID 22046696
2-(3-carboxypropanoylamino)-3-chlorobenzoic acid
CID 110465790
2,2,2-trifluoroethyl N-(4-chlorophenyl)carbamate
CID 9106578
5-fluoro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 61170206
3-chloro-2-(prop-2-enoylamino)benzoic acid
CID 107047054
2,2,2-trifluoroethyl N-[1-(2-chlorophenyl)ethyl]carbamate
CID 65173391
3-chloro-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]benzoic acid
CID 107046941
2,2,2-trifluoroethyl N-[1-[(2,6-dichlorophenyl)methyl]-2-oxo-3-pyridinyl]carbamate
CID 3480406
3-chloro-2-[(2,5-dichlorobenzoyl)amino]benzoic acid
CID 107047080

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid?
The IUPAC name of 3-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid (CID 107049052) is 3-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid.
What is the SMILES notation for 3-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid?
The canonical SMILES for 3-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid is O=C(Nc1c(Cl)cccc1C(=O)O)OCC(F)(F)F.
What is the InChIKey of 3-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid?
The InChIKey is OHTKDNBFGIJFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3NO4/c11-6-3-1-2-5(8(16)17)7(6)15-9(18)19-4-10(12,13)14/h1-3H,4H2,(H,15,18)(H,16,17).
What are the key properties of 3-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid?
3-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid has a molecular weight of 297.62 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid is sourced from PubChem (CID 107049052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).