5-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzoic acid

C14H10BrCl2NO2 — CID 83230245

IUPAC5-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzoic acid
SMILESO=C(O)c1cc(NCc2ccc(Cl)c(Br)c2)ccc1Cl
InChIInChI=1S/C14H10BrCl2NO2/c15-11-5-8(1-3-13(11)17)7-18-9-2-4-12(16)10(6-9)14(19)20/h1-6,18H,7H2,(H,19,20)
InChIKeyRVUZTGVZXVBTMT-UHFFFAOYSA-N
MW375.05 g/mol
LogP5.07
Rot. Bonds4

About 5-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzoic acid

5-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzoic acid (PubChem CID 83230245) has the molecular formula C14H10BrCl2NO2 and a molecular weight of 375.05 g/mol. Its IUPAC name is 5-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzoic acid
PubChem CID83230245
Molecular FormulaC14H10BrCl2NO2
Molecular Weight375.05 g/mol
Exact Mass372.93
IUPAC Name5-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzoic acid
SMILESO=C(O)c1cc(NCc2ccc(Cl)c(Br)c2)ccc1Cl
InChIInChI=1S/C14H10BrCl2NO2/c15-11-5-8(1-3-13(11)17)7-18-9-2-4-12(16)10(6-9)14(19)20/h1-6,18H,7H2,(H,19,20)
InChIKeyRVUZTGVZXVBTMT-UHFFFAOYSA-N
XLogP5.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.05
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(3-bromo-4-chlorophenyl)methylamino]-2-fluorobenzamide
CID 83236587
2-chloro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoic acid
CID 107685555
4-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorophenol
CID 107678809
2-chloro-5-[(3,5-difluorophenyl)methylamino]benzoic acid
CID 106528384
2-chloro-5-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoic acid
CID 43736351
2-chloro-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylamino]benzoic acid
CID 6502002
2-chloro-5-[(3-chloro-5-fluorophenyl)methylamino]benzoic acid
CID 114452545
2-chloro-5-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid
CID 115526263
methyl 4-[(3-bromo-4-chloroanilino)methyl]-2-fluorobenzoate
CID 106700212
5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 17058510
[3-[(3-bromo-4-chlorophenyl)methylamino]phenyl]methanol
CID 83235833
3-[(3-bromo-4-chlorophenyl)methylamino]-N-methylbenzamide
CID 83235615

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzoic acid?
The IUPAC name of 5-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzoic acid (CID 83230245) is 5-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzoic acid?
The canonical SMILES for 5-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzoic acid is O=C(O)c1cc(NCc2ccc(Cl)c(Br)c2)ccc1Cl.
What is the InChIKey of 5-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzoic acid?
The InChIKey is RVUZTGVZXVBTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrCl2NO2/c15-11-5-8(1-3-13(11)17)7-18-9-2-4-12(16)10(6-9)14(19)20/h1-6,18H,7H2,(H,19,20).
What are the key properties of 5-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzoic acid?
5-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzoic acid has a molecular weight of 375.05 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-chlorophenyl)methylamino]-2-chlorobenzoic acid is sourced from PubChem (CID 83230245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).