5-chloro-2-[(2,4-difluorobenzoyl)-(difluoromethyl)amino]benzoic acid

C15H8ClF4NO3 — CID 10361242

IUPAC5-chloro-2-[(2,4-difluorobenzoyl)-(difluoromethyl)amino]benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1N(C(=O)c1ccc(F)cc1F)C(F)F
InChIInChI=1S/C15H8ClF4NO3/c16-7-1-4-12(10(5-7)14(23)24)21(15(19)20)13(22)9-3-2-8(17)6-11(9)18/h1-6,15H,(H,23,24)
InChIKeyLPLGRZBBXPWSBT-UHFFFAOYSA-N
MW361.68 g/mol
LogP4.19
Rot. Bonds4

About 5-chloro-2-[(2,4-difluorobenzoyl)-(difluoromethyl)amino]benzoic acid

5-chloro-2-[(2,4-difluorobenzoyl)-(difluoromethyl)amino]benzoic acid (PubChem CID 10361242) has the molecular formula C15H8ClF4NO3 and a molecular weight of 361.68 g/mol. Its IUPAC name is 5-chloro-2-[(2,4-difluorobenzoyl)-(difluoromethyl)amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[(2,4-difluorobenzoyl)-(difluoromethyl)amino]benzoic acid
PubChem CID10361242
Molecular FormulaC15H8ClF4NO3
Molecular Weight361.68 g/mol
Exact Mass361.01
IUPAC Name5-chloro-2-[(2,4-difluorobenzoyl)-(difluoromethyl)amino]benzoic acid
SMILESO=C(O)c1cc(Cl)ccc1N(C(=O)c1ccc(F)cc1F)C(F)F
InChIInChI=1S/C15H8ClF4NO3/c16-7-1-4-12(10(5-7)14(23)24)21(15(19)20)13(22)9-3-2-8(17)6-11(9)18/h1-6,15H,(H,23,24)
InChIKeyLPLGRZBBXPWSBT-UHFFFAOYSA-N
XLogP4.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.68
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-fluoro-N-phenyl-N-propan-2-ylbenzamide
CID 52663224
2,4-difluorobenzoic acid;2,5-difluorobenzoic acid
CID 161054103
2-(2-carboxy-5-chlorophenyl)sulfanyl-5-fluorobenzoic acid
CID 69044270
2-(4-chlorophenyl)-5-fluorobenzoic acid
CID 39232323
(2,4-dichlorophenyl)-(2,4-difluorophenyl)methanone
CID 43159987
2-[1-carboxyethyl(methyl)amino]-5-chlorobenzoic acid
CID 19750856
5-chloro-2-(2-methylpropanoyl)benzoic acid
CID 154678261
N-[(3-chlorophenyl)methyl]-2,4-difluoro-N-methylbenzamide
CID 78771235
2-chloro-5-[(2,4-difluorobenzoyl)-(difluoromethyl)amino]-4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 24811799
2-(2,4-difluorobenzoyl)propanedioic acid
CID 19379743
5-chloro-2-(3,5-difluorophenyl)benzoic acid
CID 82107209
bis[2-(4-chlorophenyl)-4-fluorophenyl]methanone
CID 70484247

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2,4-difluorobenzoyl)-(difluoromethyl)amino]benzoic acid?
The IUPAC name of 5-chloro-2-[(2,4-difluorobenzoyl)-(difluoromethyl)amino]benzoic acid (CID 10361242) is 5-chloro-2-[(2,4-difluorobenzoyl)-(difluoromethyl)amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[(2,4-difluorobenzoyl)-(difluoromethyl)amino]benzoic acid?
The canonical SMILES for 5-chloro-2-[(2,4-difluorobenzoyl)-(difluoromethyl)amino]benzoic acid is O=C(O)c1cc(Cl)ccc1N(C(=O)c1ccc(F)cc1F)C(F)F.
What is the InChIKey of 5-chloro-2-[(2,4-difluorobenzoyl)-(difluoromethyl)amino]benzoic acid?
The InChIKey is LPLGRZBBXPWSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF4NO3/c16-7-1-4-12(10(5-7)14(23)24)21(15(19)20)13(22)9-3-2-8(17)6-11(9)18/h1-6,15H,(H,23,24).
What are the key properties of 5-chloro-2-[(2,4-difluorobenzoyl)-(difluoromethyl)amino]benzoic acid?
5-chloro-2-[(2,4-difluorobenzoyl)-(difluoromethyl)amino]benzoic acid has a molecular weight of 361.68 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2,4-difluorobenzoyl)-(difluoromethyl)amino]benzoic acid is sourced from PubChem (CID 10361242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).