3-[(5-bromo-2-chloroanilino)methyl]benzoic acid

C14H11BrClNO2 — CID 103249805

IUPAC3-[(5-bromo-2-chloroanilino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2cc(Br)ccc2Cl)c1
InChIInChI=1S/C14H11BrClNO2/c15-11-4-5-12(16)13(7-11)17-8-9-2-1-3-10(6-9)14(18)19/h1-7,17H,8H2,(H,18,19)
InChIKeyNBWOFGDILYYLBM-UHFFFAOYSA-N
MW340.60 g/mol
LogP4.41
Rot. Bonds4

About 3-[(5-bromo-2-chloroanilino)methyl]benzoic acid

3-[(5-bromo-2-chloroanilino)methyl]benzoic acid (PubChem CID 103249805) has the molecular formula C14H11BrClNO2 and a molecular weight of 340.60 g/mol. Its IUPAC name is 3-[(5-bromo-2-chloroanilino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-chloroanilino)methyl]benzoic acid
PubChem CID103249805
Molecular FormulaC14H11BrClNO2
Molecular Weight340.60 g/mol
Exact Mass338.97
IUPAC Name3-[(5-bromo-2-chloroanilino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNc2cc(Br)ccc2Cl)c1
InChIInChI=1S/C14H11BrClNO2/c15-11-4-5-12(16)13(7-11)17-8-9-2-1-3-10(6-9)14(18)19/h1-7,17H,8H2,(H,18,19)
InChIKeyNBWOFGDILYYLBM-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-[3-[(5-bromo-2-chloroanilino)methyl]phenyl]-2,2,2-trifluoroacetamide
CID 113232495
2-[(5-bromo-2-chloroanilino)methyl]benzoic acid
CID 103249817
3-[(3-chloro-2-fluoroanilino)methyl]benzoic acid
CID 103236447
3-[[5-[(2R)-1-amino-3-carboxypropan-2-yl]-2-chloroanilino]methyl]benzoic acid
CID 66725148
3-bromo-4-[(3-bromophenyl)methylamino]benzoic acid
CID 82800352
3-[(2,4,6-trichloroanilino)methyl]benzoic acid
CID 103236893
3-[(3-chloro-2-cyanoanilino)methyl]benzoic acid
CID 62502243
3-[[2-chloro-4-(trifluoromethyl)anilino]methyl]benzoic acid
CID 155154139
3-[[[1-(4-bromo-2-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid
CID 122034798
3-[(2-bromo-4-methylanilino)methyl]benzoic acid
CID 103231664
2-[(3-carboxyphenyl)methylamino]benzoic acid
CID 10468410
3-chloro-4-[(3-chlorophenyl)methylamino]benzoic acid
CID 63087800

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-chloroanilino)methyl]benzoic acid?
The IUPAC name of 3-[(5-bromo-2-chloroanilino)methyl]benzoic acid (CID 103249805) is 3-[(5-bromo-2-chloroanilino)methyl]benzoic acid.
What is the SMILES notation for 3-[(5-bromo-2-chloroanilino)methyl]benzoic acid?
The canonical SMILES for 3-[(5-bromo-2-chloroanilino)methyl]benzoic acid is O=C(O)c1cccc(CNc2cc(Br)ccc2Cl)c1.
What is the InChIKey of 3-[(5-bromo-2-chloroanilino)methyl]benzoic acid?
The InChIKey is NBWOFGDILYYLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClNO2/c15-11-4-5-12(16)13(7-11)17-8-9-2-1-3-10(6-9)14(18)19/h1-7,17H,8H2,(H,18,19).
What are the key properties of 3-[(5-bromo-2-chloroanilino)methyl]benzoic acid?
3-[(5-bromo-2-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 3-[(5-bromo-2-chloroanilino)methyl]benzoic acid is sourced from PubChem (CID 103249805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).