2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-iodobenzoic acid

C15H8F4INO3 — CID 90691439

IUPAC2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-iodobenzoic acid
SMILESO=C(Nc1c(I)cccc1C(=O)O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C15H8F4INO3/c16-10-6-7(15(17,18)19)4-5-8(10)13(22)21-12-9(14(23)24)2-1-3-11(12)20/h1-6H,(H,21,22)(H,23,24)
InChIKeyBHHSYNXENSLHRO-UHFFFAOYSA-N
MW453.13 g/mol
LogP4.40
Rot. Bonds3

About 2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-iodobenzoic acid

2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-iodobenzoic acid (PubChem CID 90691439) has the molecular formula C15H8F4INO3 and a molecular weight of 453.13 g/mol. Its IUPAC name is 2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-iodobenzoic acid.

Molecular Properties

Compound Name2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-iodobenzoic acid
PubChem CID90691439
Molecular FormulaC15H8F4INO3
Molecular Weight453.13 g/mol
Exact Mass452.95
IUPAC Name2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-iodobenzoic acid
SMILESO=C(Nc1c(I)cccc1C(=O)O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C15H8F4INO3/c16-10-6-7(15(17,18)19)4-5-8(10)13(22)21-12-9(14(23)24)2-1-3-11(12)20/h1-6H,(H,21,22)(H,23,24)
InChIKeyBHHSYNXENSLHRO-UHFFFAOYSA-N
XLogP4.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.13
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-fluoro-4-hydroxybenzoyl)amino]-2-hydroxybenzoic acid
CID 107675143
4-chloro-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26274156
2-fluoro-N-(2-oxo-1H-pyridin-4-yl)-4-(trifluoromethyl)benzamide;hydrobromide
CID 118126608
2-(cyclopropanecarbonylamino)-3-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 67175135
2-[[2,3,4-tris[(2,6-dicarboxyphenyl)carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylic acid
CID 22768017
3-fluoro-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzoic acid
CID 174993837
2-[(4-ethoxybenzoyl)amino]-3-iodobenzoic acid
CID 91160017
2-bromo-N-[2-fluoro-5-(trifluoromethyl)phenyl]benzamide
CID 63049440
2-iodo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2067749
2-(2-fluorophenyl)-4-(trifluoromethyl)benzoic acid
CID 172648591
4-cyano-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 833847
2-[2-fluoro-4-(trifluoromethyl)phenyl]sulfanylbenzoic acid
CID 107303398

Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-iodobenzoic acid?
The IUPAC name of 2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-iodobenzoic acid (CID 90691439) is 2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-iodobenzoic acid.
What is the SMILES notation for 2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-iodobenzoic acid?
The canonical SMILES for 2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-iodobenzoic acid is O=C(Nc1c(I)cccc1C(=O)O)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-iodobenzoic acid?
The InChIKey is BHHSYNXENSLHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F4INO3/c16-10-6-7(15(17,18)19)4-5-8(10)13(22)21-12-9(14(23)24)2-1-3-11(12)20/h1-6H,(H,21,22)(H,23,24).
What are the key properties of 2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-iodobenzoic acid?
2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-iodobenzoic acid has a molecular weight of 453.13 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-iodobenzoic acid is sourced from PubChem (CID 90691439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).