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

C10H7ClF3NO4 — CID 61170588

IUPAC5-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
SMILESO=C(Nc1ccc(Cl)cc1C(=O)O)OCC(F)(F)F
InChIInChI=1S/C10H7ClF3NO4/c11-5-1-2-7(6(3-5)8(16)17)15-9(18)19-4-10(12,13)14/h1-3H,4H2,(H,15,18)(H,16,17)
InChIKeySYDVJXASHHUBHI-UHFFFAOYSA-N
MW297.62 g/mol
LogP3.15
Rot. Bonds3

About 5-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid

5-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid (PubChem CID 61170588) has the molecular formula C10H7ClF3NO4 and a molecular weight of 297.62 g/mol. Its IUPAC name is 5-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
PubChem CID61170588
Molecular FormulaC10H7ClF3NO4
Molecular Weight297.62 g/mol
Exact Mass297.00
IUPAC Name5-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
SMILESO=C(Nc1ccc(Cl)cc1C(=O)O)OCC(F)(F)F
InChIInChI=1S/C10H7ClF3NO4/c11-5-1-2-7(6(3-5)8(16)17)15-9(18)19-4-10(12,13)14/h1-3H,4H2,(H,15,18)(H,16,17)
InChIKeySYDVJXASHHUBHI-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

5-fluoro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 61170206
5-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 63110726
2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 61169225
2,2,2-trifluoroethyl N-(2-bromo-5-chlorophenyl)carbamate
CID 81271801
2,2,2-trifluoroethyl N-[5-chloro-2-(dimethylamino)phenyl]carbamate
CID 65173264
2,2,2-trifluoroethyl N-(2,3,4-trifluorophenyl)carbamate
CID 39871456
2,2,2-trifluoroethyl N-(4-chlorophenyl)carbamate
CID 9106578
2-[(2-aminoacetyl)amino]-5-chlorobenzoic acid
CID 61158198
5-iodo-2-(2,2,2-trichloroethoxycarbonylamino)benzoic acid
CID 22046709
3-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 107049052
4-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 63110767
5-chloro-2-(4,4,4-trifluorobutylamino)benzoic acid
CID 115520074

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid?
The IUPAC name of 5-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid (CID 61170588) is 5-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid.
What is the SMILES notation for 5-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid?
The canonical SMILES for 5-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid is O=C(Nc1ccc(Cl)cc1C(=O)O)OCC(F)(F)F.
What is the InChIKey of 5-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid?
The InChIKey is SYDVJXASHHUBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3NO4/c11-5-1-2-7(6(3-5)8(16)17)15-9(18)19-4-10(12,13)14/h1-3H,4H2,(H,15,18)(H,16,17).
What are the key properties of 5-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid?
5-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 5-chloro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid is sourced from PubChem (CID 61170588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).