3-[(2-bromo-4-fluoroanilino)methyl]-4-fluorobenzoic acid

C14H10BrF2NO2 — CID 107452485

IUPAC3-[(2-bromo-4-fluoroanilino)methyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(CNc2ccc(F)cc2Br)c1
InChIInChI=1S/C14H10BrF2NO2/c15-11-6-10(16)2-4-13(11)18-7-9-5-8(14(19)20)1-3-12(9)17/h1-6,18H,7H2,(H,19,20)
InChIKeyDBNLPFKKDQXDCM-UHFFFAOYSA-N
MW342.14 g/mol
LogP4.04
Rot. Bonds4

About 3-[(2-bromo-4-fluoroanilino)methyl]-4-fluorobenzoic acid

3-[(2-bromo-4-fluoroanilino)methyl]-4-fluorobenzoic acid (PubChem CID 107452485) has the molecular formula C14H10BrF2NO2 and a molecular weight of 342.14 g/mol. Its IUPAC name is 3-[(2-bromo-4-fluoroanilino)methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(2-bromo-4-fluoroanilino)methyl]-4-fluorobenzoic acid
PubChem CID107452485
Molecular FormulaC14H10BrF2NO2
Molecular Weight342.14 g/mol
Exact Mass340.99
IUPAC Name3-[(2-bromo-4-fluoroanilino)methyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(CNc2ccc(F)cc2Br)c1
InChIInChI=1S/C14H10BrF2NO2/c15-11-6-10(16)2-4-13(11)18-7-9-5-8(14(19)20)1-3-12(9)17/h1-6,18H,7H2,(H,19,20)
InChIKeyDBNLPFKKDQXDCM-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-[(2,5-difluoroanilino)methyl]benzoic acid
CID 103232826
3-[(2,5-dibromoanilino)methyl]-4-fluorobenzoic acid
CID 107452712
4-fluoro-3-[(2,4,5-trifluoroanilino)methyl]benzoic acid
CID 107452844
3-bromo-4-[(4-fluoro-2-methylanilino)methyl]benzoic acid
CID 103236049
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid
CID 107452535
4-fluoro-3-[(5-fluoro-2-hydroxyphenyl)methylamino]benzoic acid
CID 107694345
3-[(2,3-dimethylanilino)methyl]-4-fluorobenzoic acid
CID 107452422
2,4-dibromo-N-[(5-bromo-2-fluorophenyl)methyl]aniline
CID 43683047
3-bromo-4-[(2-methylphenyl)methylamino]benzoic acid
CID 82801807
3-bromo-4-[(4-ethylphenyl)methylamino]benzoic acid
CID 106900797
4-[(5-bromo-2-fluorophenyl)methylamino]benzoic acid
CID 43321686
3-fluoro-4-[(4-fluorophenyl)methylamino]benzoic acid
CID 62710952

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-fluoroanilino)methyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(2-bromo-4-fluoroanilino)methyl]-4-fluorobenzoic acid (CID 107452485) is 3-[(2-bromo-4-fluoroanilino)methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(2-bromo-4-fluoroanilino)methyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(2-bromo-4-fluoroanilino)methyl]-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(CNc2ccc(F)cc2Br)c1.
What is the InChIKey of 3-[(2-bromo-4-fluoroanilino)methyl]-4-fluorobenzoic acid?
The InChIKey is DBNLPFKKDQXDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF2NO2/c15-11-6-10(16)2-4-13(11)18-7-9-5-8(14(19)20)1-3-12(9)17/h1-6,18H,7H2,(H,19,20).
What are the key properties of 3-[(2-bromo-4-fluoroanilino)methyl]-4-fluorobenzoic acid?
3-[(2-bromo-4-fluoroanilino)methyl]-4-fluorobenzoic 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-[(2-bromo-4-fluoroanilino)methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 107452485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).