4-bromo-2-(2,4-difluoroanilino)benzoic acid

C13H8BrF2NO2 — CID 139804641

IUPAC4-bromo-2-(2,4-difluoroanilino)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1Nc1ccc(F)cc1F
InChIInChI=1S/C13H8BrF2NO2/c14-7-1-3-9(13(18)19)12(5-7)17-11-4-2-8(15)6-10(11)16/h1-6,17H,(H,18,19)
InChIKeyYXJWUHXDYUODJI-UHFFFAOYSA-N
MW328.11 g/mol
LogP4.17
Rot. Bonds3

About 4-bromo-2-(2,4-difluoroanilino)benzoic acid

4-bromo-2-(2,4-difluoroanilino)benzoic acid (PubChem CID 139804641) has the molecular formula C13H8BrF2NO2 and a molecular weight of 328.11 g/mol. Its IUPAC name is 4-bromo-2-(2,4-difluoroanilino)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-(2,4-difluoroanilino)benzoic acid
PubChem CID139804641
Molecular FormulaC13H8BrF2NO2
Molecular Weight328.11 g/mol
Exact Mass326.97
IUPAC Name4-bromo-2-(2,4-difluoroanilino)benzoic acid
SMILESO=C(O)c1ccc(Br)cc1Nc1ccc(F)cc1F
InChIInChI=1S/C13H8BrF2NO2/c14-7-1-3-9(13(18)19)12(5-7)17-11-4-2-8(15)6-10(11)16/h1-6,17H,(H,18,19)
InChIKeyYXJWUHXDYUODJI-UHFFFAOYSA-N
XLogP4.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.11
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 60917051
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2-(4-bromo-2-fluoroanilino)-5-[[4-(4-bromo-2-fluoroanilino)-3-carboxyphenyl]methyl]benzoic acid
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4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxylic acid
CID 11580925
5-amino-2-(5-bromo-2-fluoroanilino)benzoic acid
CID 54888186
5-fluoro-2-(2-fluoroanilino)benzoic acid
CID 82296808
4-bromo-2-(methylamino)benzoic acid
CID 13384102
2-[(4-bromobenzoyl)amino]-4-fluorobenzoic acid
CID 24709582
4-bromo-2-[(4-bromo-3-fluorobenzoyl)amino]benzoic acid
CID 63405102
4-(4-bromo-2-fluoroanilino)-3-methylbenzoic acid
CID 55224143
5-bromo-N-(2,4-difluorophenyl)-2-hydroxybenzamide
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4-bromo-2-[(5-fluoropyridine-2-carbonyl)amino]benzoic acid
CID 104638178

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2,4-difluoroanilino)benzoic acid?
The IUPAC name of 4-bromo-2-(2,4-difluoroanilino)benzoic acid (CID 139804641) is 4-bromo-2-(2,4-difluoroanilino)benzoic acid.
What is the SMILES notation for 4-bromo-2-(2,4-difluoroanilino)benzoic acid?
The canonical SMILES for 4-bromo-2-(2,4-difluoroanilino)benzoic acid is O=C(O)c1ccc(Br)cc1Nc1ccc(F)cc1F.
What is the InChIKey of 4-bromo-2-(2,4-difluoroanilino)benzoic acid?
The InChIKey is YXJWUHXDYUODJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF2NO2/c14-7-1-3-9(13(18)19)12(5-7)17-11-4-2-8(15)6-10(11)16/h1-6,17H,(H,18,19).
What are the key properties of 4-bromo-2-(2,4-difluoroanilino)benzoic acid?
4-bromo-2-(2,4-difluoroanilino)benzoic acid has a molecular weight of 328.11 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2,4-difluoroanilino)benzoic acid is sourced from PubChem (CID 139804641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).