4-[(2-bromo-3-chloroanilino)methyl]benzoic acid

C14H11BrClNO2 — CID 103478689

IUPAC4-[(2-bromo-3-chloroanilino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2cccc(Cl)c2Br)cc1
InChIInChI=1S/C14H11BrClNO2/c15-13-11(16)2-1-3-12(13)17-8-9-4-6-10(7-5-9)14(18)19/h1-7,17H,8H2,(H,18,19)
InChIKeyGMRFUTKAXGBCDJ-UHFFFAOYSA-N
MW340.60 g/mol
LogP4.41
Rot. Bonds4

About 4-[(2-bromo-3-chloroanilino)methyl]benzoic acid

4-[(2-bromo-3-chloroanilino)methyl]benzoic acid (PubChem CID 103478689) has the molecular formula C14H11BrClNO2 and a molecular weight of 340.60 g/mol. Its IUPAC name is 4-[(2-bromo-3-chloroanilino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-bromo-3-chloroanilino)methyl]benzoic acid
PubChem CID103478689
Molecular FormulaC14H11BrClNO2
Molecular Weight340.60 g/mol
Exact Mass338.97
IUPAC Name4-[(2-bromo-3-chloroanilino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2cccc(Cl)c2Br)cc1
InChIInChI=1S/C14H11BrClNO2/c15-13-11(16)2-1-3-12(13)17-8-9-4-6-10(7-5-9)14(18)19/h1-7,17H,8H2,(H,18,19)
InChIKeyGMRFUTKAXGBCDJ-UHFFFAOYSA-N
XLogP4.41
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.60
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-2-bromo-3-chloroaniline
CID 103477865
2-[4-[(2-bromo-3-chloroanilino)methyl]phenyl]propanoic acid
CID 103480482
2-[(4-bromophenyl)methylamino]-6-chlorobenzoic acid
CID 62711304
2-bromo-3-chloro-N-[(4-nitrophenyl)methyl]aniline
CID 103478097
2-bromo-3-chloro-N-[[4-(2-methylpropyl)phenyl]methyl]aniline
CID 103478270
3-(2-bromo-3-chloroanilino)-2,2-dimethylpropanoic acid
CID 103479091
4-[(2-iodoanilino)methyl]benzoic acid
CID 62217620
2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-chloroaniline
CID 103478325
4-[(2-chloro-4-fluoroanilino)methyl]benzoic acid
CID 55049785
2-chloro-6-[(4-fluorophenyl)methylamino]benzoic acid
CID 62710779
4-[(2,5-dichloro-4-methylanilino)methyl]benzoic acid
CID 104726007
4-[(3-bromoanilino)methyl]benzoic acid
CID 39439101

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-3-chloroanilino)methyl]benzoic acid?
The IUPAC name of 4-[(2-bromo-3-chloroanilino)methyl]benzoic acid (CID 103478689) is 4-[(2-bromo-3-chloroanilino)methyl]benzoic acid.
What is the SMILES notation for 4-[(2-bromo-3-chloroanilino)methyl]benzoic acid?
The canonical SMILES for 4-[(2-bromo-3-chloroanilino)methyl]benzoic acid is O=C(O)c1ccc(CNc2cccc(Cl)c2Br)cc1.
What is the InChIKey of 4-[(2-bromo-3-chloroanilino)methyl]benzoic acid?
The InChIKey is GMRFUTKAXGBCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClNO2/c15-13-11(16)2-1-3-12(13)17-8-9-4-6-10(7-5-9)14(18)19/h1-7,17H,8H2,(H,18,19).
What are the key properties of 4-[(2-bromo-3-chloroanilino)methyl]benzoic acid?
4-[(2-bromo-3-chloroanilino)methyl]benzoic acid has a molecular weight of 340.60 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-3-chloroanilino)methyl]benzoic acid is sourced from PubChem (CID 103478689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).