3-bromo-4-[(4-bromo-2,6-dichloroanilino)methyl]benzoic acid

C14H9Br2Cl2NO2 — CID 103236930

IUPAC3-bromo-4-[(4-bromo-2,6-dichloroanilino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2c(Cl)cc(Br)cc2Cl)c(Br)c1
InChIInChI=1S/C14H9Br2Cl2NO2/c15-9-4-11(17)13(12(18)5-9)19-6-8-2-1-7(14(20)21)3-10(8)16/h1-5,19H,6H2,(H,20,21)
InChIKeyZXOHDNXNSWZANY-UHFFFAOYSA-N
MW453.95 g/mol
LogP5.83
Rot. Bonds4

About 3-bromo-4-[(4-bromo-2,6-dichloroanilino)methyl]benzoic acid

3-bromo-4-[(4-bromo-2,6-dichloroanilino)methyl]benzoic acid (PubChem CID 103236930) has the molecular formula C14H9Br2Cl2NO2 and a molecular weight of 453.95 g/mol. Its IUPAC name is 3-bromo-4-[(4-bromo-2,6-dichloroanilino)methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(4-bromo-2,6-dichloroanilino)methyl]benzoic acid
PubChem CID103236930
Molecular FormulaC14H9Br2Cl2NO2
Molecular Weight453.95 g/mol
Exact Mass450.84
IUPAC Name3-bromo-4-[(4-bromo-2,6-dichloroanilino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2c(Cl)cc(Br)cc2Cl)c(Br)c1
InChIInChI=1S/C14H9Br2Cl2NO2/c15-9-4-11(17)13(12(18)5-9)19-6-8-2-1-7(14(20)21)3-10(8)16/h1-5,19H,6H2,(H,20,21)
InChIKeyZXOHDNXNSWZANY-UHFFFAOYSA-N
XLogP5.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.95
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-[(3-chloro-2-methylanilino)methyl]benzoic acid
CID 103232223
3-bromo-4-[(cyclopropylamino)methyl]benzoic acid
CID 103230289
3-bromo-4-[(3,5-dimethylanilino)methyl]benzoic acid
CID 103235692
3-bromo-4-(chloromethyl)benzoic acid
CID 91883093
4-[(4-bromo-2,6-dichloroanilino)methyl]benzene-1,3-diol
CID 28993144
3-bromo-4-[(3,4,5-trifluoroanilino)methyl]benzoic acid
CID 103249521
4-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]-3-bromobenzoic acid
CID 103242986
3-bromo-4-[(cycloheptylamino)methyl]benzoic acid
CID 103237239
3-bromo-4-[[1-(2-chlorophenyl)ethylamino]methyl]benzoic acid
CID 103245793
3-bromo-4-[(4-fluoro-2-methylanilino)methyl]benzoic acid
CID 103236049
3-bromo-4-[(2-bromoprop-2-enylamino)methyl]benzoic acid
CID 103264467
3-bromo-4-[(4-cyanoanilino)methyl]benzoic acid
CID 103235621

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-bromo-2,6-dichloroanilino)methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(4-bromo-2,6-dichloroanilino)methyl]benzoic acid (CID 103236930) is 3-bromo-4-[(4-bromo-2,6-dichloroanilino)methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(4-bromo-2,6-dichloroanilino)methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(4-bromo-2,6-dichloroanilino)methyl]benzoic acid is O=C(O)c1ccc(CNc2c(Cl)cc(Br)cc2Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(4-bromo-2,6-dichloroanilino)methyl]benzoic acid?
The InChIKey is ZXOHDNXNSWZANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2Cl2NO2/c15-9-4-11(17)13(12(18)5-9)19-6-8-2-1-7(14(20)21)3-10(8)16/h1-5,19H,6H2,(H,20,21).
What are the key properties of 3-bromo-4-[(4-bromo-2,6-dichloroanilino)methyl]benzoic acid?
3-bromo-4-[(4-bromo-2,6-dichloroanilino)methyl]benzoic acid has a molecular weight of 453.95 g/mol, XLogP of 5.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-bromo-2,6-dichloroanilino)methyl]benzoic acid is sourced from PubChem (CID 103236930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).