4-[(2,6-dibromo-4-methylanilino)methyl]-2-fluorobenzoic acid

C15H12Br2FNO2 — CID 106699671

IUPAC4-[(2,6-dibromo-4-methylanilino)methyl]-2-fluorobenzoic acid
SMILESCc1cc(Br)c(NCc2ccc(C(=O)O)c(F)c2)c(Br)c1
InChIInChI=1S/C15H12Br2FNO2/c1-8-4-11(16)14(12(17)5-8)19-7-9-2-3-10(15(20)21)13(18)6-9/h2-6,19H,7H2,1H3,(H,20,21)
InChIKeyDFZFDIUUCSGPGE-UHFFFAOYSA-N
MW417.07 g/mol
LogP4.97
Rot. Bonds4

About 4-[(2,6-dibromo-4-methylanilino)methyl]-2-fluorobenzoic acid

4-[(2,6-dibromo-4-methylanilino)methyl]-2-fluorobenzoic acid (PubChem CID 106699671) has the molecular formula C15H12Br2FNO2 and a molecular weight of 417.07 g/mol. Its IUPAC name is 4-[(2,6-dibromo-4-methylanilino)methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(2,6-dibromo-4-methylanilino)methyl]-2-fluorobenzoic acid
PubChem CID106699671
Molecular FormulaC15H12Br2FNO2
Molecular Weight417.07 g/mol
Exact Mass414.92
IUPAC Name4-[(2,6-dibromo-4-methylanilino)methyl]-2-fluorobenzoic acid
SMILESCc1cc(Br)c(NCc2ccc(C(=O)O)c(F)c2)c(Br)c1
InChIInChI=1S/C15H12Br2FNO2/c1-8-4-11(16)14(12(17)5-8)19-7-9-2-3-10(15(20)21)13(18)6-9/h2-6,19H,7H2,1H3,(H,20,21)
InChIKeyDFZFDIUUCSGPGE-UHFFFAOYSA-N
XLogP4.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.07
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2,6-dibromo-4-methylanilino)methyl]-2-fluorophenol
CID 107685346
2,6-dibromo-N-[(3-bromo-4-fluorophenyl)methyl]-4-methylaniline
CID 28984078
methyl 4-[(2,6-dibromoanilino)methyl]-2-fluorobenzoate
CID 107601031
5-[(4-bromo-3-methylphenyl)methylamino]-2,4-difluorobenzoic acid
CID 66473007
2-fluoro-4-[(2-fluoroanilino)methyl]benzoic acid
CID 106699613
5-[(2,6-dibromo-4-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 103236805
2-fluoro-4-[(3-methylphenyl)methylamino]benzoic acid
CID 113319749
2,4-difluoro-5-[(3-fluoro-4-methylphenyl)methylamino]benzoic acid
CID 63646043
N-[(4-bromo-3-fluorophenyl)methyl]-3,5-dimethylaniline
CID 81436699
4-[[(1,5-dimethylpyrazol-3-yl)amino]methyl]-2-fluorobenzoic acid
CID 114253713
N-[(3-bromo-4-fluorophenyl)methyl]-2,4,6-trimethylaniline
CID 63448598
3-fluoro-2-[(4-methylphenyl)methylamino]benzoic acid
CID 62648664

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dibromo-4-methylanilino)methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[(2,6-dibromo-4-methylanilino)methyl]-2-fluorobenzoic acid (CID 106699671) is 4-[(2,6-dibromo-4-methylanilino)methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(2,6-dibromo-4-methylanilino)methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(2,6-dibromo-4-methylanilino)methyl]-2-fluorobenzoic acid is Cc1cc(Br)c(NCc2ccc(C(=O)O)c(F)c2)c(Br)c1.
What is the InChIKey of 4-[(2,6-dibromo-4-methylanilino)methyl]-2-fluorobenzoic acid?
The InChIKey is DFZFDIUUCSGPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2FNO2/c1-8-4-11(16)14(12(17)5-8)19-7-9-2-3-10(15(20)21)13(18)6-9/h2-6,19H,7H2,1H3,(H,20,21).
What are the key properties of 4-[(2,6-dibromo-4-methylanilino)methyl]-2-fluorobenzoic acid?
4-[(2,6-dibromo-4-methylanilino)methyl]-2-fluorobenzoic acid has a molecular weight of 417.07 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dibromo-4-methylanilino)methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 106699671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).