2-(propanoylamino)-5-[2-(trifluoromethyl)anilino]benzoic acid

C17H15F3N2O3 — CID 22033709

IUPAC2-(propanoylamino)-5-[2-(trifluoromethyl)anilino]benzoic acid
SMILESCCC(=O)Nc1ccc(Nc2ccccc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C17H15F3N2O3/c1-2-15(23)22-13-8-7-10(9-11(13)16(24)25)21-14-6-4-3-5-12(14)17(18,19)20/h3-9,21H,2H2,1H3,(H,22,23)(H,24,25)
InChIKeyASVJUOVWZFZJQJ-UHFFFAOYSA-N
MW352.31 g/mol
LogP4.50
Rot. Bonds5

About 2-(propanoylamino)-5-[2-(trifluoromethyl)anilino]benzoic acid

2-(propanoylamino)-5-[2-(trifluoromethyl)anilino]benzoic acid (PubChem CID 22033709) has the molecular formula C17H15F3N2O3 and a molecular weight of 352.31 g/mol. Its IUPAC name is 2-(propanoylamino)-5-[2-(trifluoromethyl)anilino]benzoic acid.

Molecular Properties

Compound Name2-(propanoylamino)-5-[2-(trifluoromethyl)anilino]benzoic acid
PubChem CID22033709
Molecular FormulaC17H15F3N2O3
Molecular Weight352.31 g/mol
Exact Mass352.10
IUPAC Name2-(propanoylamino)-5-[2-(trifluoromethyl)anilino]benzoic acid
SMILESCCC(=O)Nc1ccc(Nc2ccccc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/C17H15F3N2O3/c1-2-15(23)22-13-8-7-10(9-11(13)16(24)25)21-14-6-4-3-5-12(14)17(18,19)20/h3-9,21H,2H2,1H3,(H,22,23)(H,24,25)
InChIKeyASVJUOVWZFZJQJ-UHFFFAOYSA-N
XLogP4.50
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-[2-(trifluoromethyl)anilino]benzoic acid
CID 63500586
5-phenyl-2-(propanoylamino)benzoic acid
CID 155717934
4-[[2-(propanoylamino)benzoyl]amino]benzoic acid
CID 2232955
N-[4-[4-chloro-2-(trifluoromethyl)anilino]phenyl]propanamide
CID 112989530
5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-2-(propanoylamino)benzoic acid
CID 24994056
N-[2-methyl-3-[[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]phenyl]propanamide
CID 47077586
4-oxo-4-[4-(propanoylamino)-2-(trifluoromethyl)anilino]butanoic acid
CID 163794204
N-(4-acetamidophenyl)-N'-[2-(trifluoromethyl)phenyl]propanediamide
CID 108956034
5-hydroxy-2-[4-hydroxy-3-(trifluoromethyl)anilino]benzoic acid
CID 3059618
N-phenyl-4-[2-(trifluoromethyl)anilino]pyridine-2-carboxamide
CID 109218783
(2-anilino-2-oxoethyl)-ethyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 9031029
ethyl N-[5-[2-(trifluoromethyl)anilino]-2-pyridinyl]carbamate
CID 113034834

Frequently Asked Questions

What is the IUPAC name of 2-(propanoylamino)-5-[2-(trifluoromethyl)anilino]benzoic acid?
The IUPAC name of 2-(propanoylamino)-5-[2-(trifluoromethyl)anilino]benzoic acid (CID 22033709) is 2-(propanoylamino)-5-[2-(trifluoromethyl)anilino]benzoic acid.
What is the SMILES notation for 2-(propanoylamino)-5-[2-(trifluoromethyl)anilino]benzoic acid?
The canonical SMILES for 2-(propanoylamino)-5-[2-(trifluoromethyl)anilino]benzoic acid is CCC(=O)Nc1ccc(Nc2ccccc2C(F)(F)F)cc1C(=O)O.
What is the InChIKey of 2-(propanoylamino)-5-[2-(trifluoromethyl)anilino]benzoic acid?
The InChIKey is ASVJUOVWZFZJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O3/c1-2-15(23)22-13-8-7-10(9-11(13)16(24)25)21-14-6-4-3-5-12(14)17(18,19)20/h3-9,21H,2H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-(propanoylamino)-5-[2-(trifluoromethyl)anilino]benzoic acid?
2-(propanoylamino)-5-[2-(trifluoromethyl)anilino]benzoic acid has a molecular weight of 352.31 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propanoylamino)-5-[2-(trifluoromethyl)anilino]benzoic acid is sourced from PubChem (CID 22033709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).