3-bromo-4-[(2,5-difluoroanilino)methyl]benzoic acid

C14H10BrF2NO2 — CID 103232826

IUPAC3-bromo-4-[(2,5-difluoroanilino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2cc(F)ccc2F)c(Br)c1
InChIInChI=1S/C14H10BrF2NO2/c15-11-5-8(14(19)20)1-2-9(11)7-18-13-6-10(16)3-4-12(13)17/h1-6,18H,7H2,(H,19,20)
InChIKeyOVLCYSDCUOQOLO-UHFFFAOYSA-N
MW342.14 g/mol
LogP4.04
Rot. Bonds4

About 3-bromo-4-[(2,5-difluoroanilino)methyl]benzoic acid

3-bromo-4-[(2,5-difluoroanilino)methyl]benzoic acid (PubChem CID 103232826) has the molecular formula C14H10BrF2NO2 and a molecular weight of 342.14 g/mol. Its IUPAC name is 3-bromo-4-[(2,5-difluoroanilino)methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(2,5-difluoroanilino)methyl]benzoic acid
PubChem CID103232826
Molecular FormulaC14H10BrF2NO2
Molecular Weight342.14 g/mol
Exact Mass340.99
IUPAC Name3-bromo-4-[(2,5-difluoroanilino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2cc(F)ccc2F)c(Br)c1
InChIInChI=1S/C14H10BrF2NO2/c15-11-5-8(14(19)20)1-2-9(11)7-18-13-6-10(16)3-4-12(13)17/h1-6,18H,7H2,(H,19,20)
InChIKeyOVLCYSDCUOQOLO-UHFFFAOYSA-N
XLogP4.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.14
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-[(4-fluoro-2-methylanilino)methyl]benzoic acid
CID 103236049
3-[(2-bromo-4-fluoroanilino)methyl]-4-fluorobenzoic acid
CID 107452485
4-fluoro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzoic acid
CID 107694345
4-[(2,5-difluoroanilino)methyl]benzoic acid
CID 55049553
3-bromo-4-[(3,4,5-trifluoroanilino)methyl]benzoic acid
CID 103249521
3-bromo-4-[(4-fluoro-3-methylanilino)methyl]benzoic acid
CID 103249428
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid
CID 107452535
3-[(2,5-dibromoanilino)methyl]-4-fluorobenzoic acid
CID 107452712
4-fluoro-3-[(2,4,5-trifluoroanilino)methyl]benzoic acid
CID 107452844
3-[(2-ethylphenyl)methylamino]-4-fluorobenzoic acid
CID 62391430
methyl 3-bromo-4-[(2-chloro-5-fluoroanilino)methyl]benzoate
CID 107528340
3-bromo-4-[(3,5-dimethylanilino)methyl]benzoic acid
CID 103235692

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2,5-difluoroanilino)methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(2,5-difluoroanilino)methyl]benzoic acid (CID 103232826) is 3-bromo-4-[(2,5-difluoroanilino)methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(2,5-difluoroanilino)methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(2,5-difluoroanilino)methyl]benzoic acid is O=C(O)c1ccc(CNc2cc(F)ccc2F)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(2,5-difluoroanilino)methyl]benzoic acid?
The InChIKey is OVLCYSDCUOQOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2NO2/c15-11-5-8(14(19)20)1-2-9(11)7-18-13-6-10(16)3-4-12(13)17/h1-6,18H,7H2,(H,19,20).
What are the key properties of 3-bromo-4-[(2,5-difluoroanilino)methyl]benzoic acid?
3-bromo-4-[(2,5-difluoroanilino)methyl]benzoic acid has a molecular weight of 342.14 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2,5-difluoroanilino)methyl]benzoic acid is sourced from PubChem (CID 103232826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).