4,5-difluoro-2-(3-fluoroanilino)benzoic acid

C13H8F3NO2 — CID 22632872

IUPAC4,5-difluoro-2-(3-fluoroanilino)benzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1Nc1cccc(F)c1
InChIInChI=1S/C13H8F3NO2/c14-7-2-1-3-8(4-7)17-12-6-11(16)10(15)5-9(12)13(18)19/h1-6,17H,(H,18,19)
InChIKeyCIATVUZBMRICNR-UHFFFAOYSA-N
MW267.21 g/mol
LogP3.55
Rot. Bonds3

About 4,5-difluoro-2-(3-fluoroanilino)benzoic acid

4,5-difluoro-2-(3-fluoroanilino)benzoic acid (PubChem CID 22632872) has the molecular formula C13H8F3NO2 and a molecular weight of 267.21 g/mol. Its IUPAC name is 4,5-difluoro-2-(3-fluoroanilino)benzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-(3-fluoroanilino)benzoic acid
PubChem CID22632872
Molecular FormulaC13H8F3NO2
Molecular Weight267.21 g/mol
Exact Mass267.05
IUPAC Name4,5-difluoro-2-(3-fluoroanilino)benzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1Nc1cccc(F)c1
InChIInChI=1S/C13H8F3NO2/c14-7-2-1-3-8(4-7)17-12-6-11(16)10(15)5-9(12)13(18)19/h1-6,17H,(H,18,19)
InChIKeyCIATVUZBMRICNR-UHFFFAOYSA-N
XLogP3.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-anilino-5-fluoroterephthalic acid
CID 16748393
2-(3,5-difluoroanilino)-5-fluorobenzoic acid
CID 82535820
4,5-difluoro-N-(3-fluorophenyl)-2-methylbenzamide
CID 686471
3-fluoro-N-phenylaniline
CID 2774466
2-[3-(2-carboxyanilino)anilino]benzoic acid
CID 21179580
4-(3-fluoroanilino)-1-methylpyrazole-5-carboxylic acid
CID 12985697
4,5-difluoro-2-hydrazinylbenzoic acid
CID 83235980
4-fluoro-2-(3-phenylmethoxyanilino)benzoic acid
CID 169410438
2-[2-(2-carboxyanilino)-4,5-difluoroanilino]benzoic acid
CID 10385313
2-[3-(2-carboxy-4-methylanilino)anilino]-5-methylbenzoic acid
CID 10785748
4-fluoro-2-(pyridin-3-ylamino)benzoic acid
CID 139804655
N-[4-(3-fluoroanilino)phenyl]benzamide
CID 112988934

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-(3-fluoroanilino)benzoic acid?
The IUPAC name of 4,5-difluoro-2-(3-fluoroanilino)benzoic acid (CID 22632872) is 4,5-difluoro-2-(3-fluoroanilino)benzoic acid.
What is the SMILES notation for 4,5-difluoro-2-(3-fluoroanilino)benzoic acid?
The canonical SMILES for 4,5-difluoro-2-(3-fluoroanilino)benzoic acid is O=C(O)c1cc(F)c(F)cc1Nc1cccc(F)c1.
What is the InChIKey of 4,5-difluoro-2-(3-fluoroanilino)benzoic acid?
The InChIKey is CIATVUZBMRICNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3NO2/c14-7-2-1-3-8(4-7)17-12-6-11(16)10(15)5-9(12)13(18)19/h1-6,17H,(H,18,19).
What are the key properties of 4,5-difluoro-2-(3-fluoroanilino)benzoic acid?
4,5-difluoro-2-(3-fluoroanilino)benzoic acid has a molecular weight of 267.21 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-(3-fluoroanilino)benzoic acid is sourced from PubChem (CID 22632872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).