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

Name: 4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₅H₁₃BrFNO₂ — CID 43364770

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid

SMILESCN(Cc1cccc(F)c1)c1cc(Br)ccc1C(=O)O

InChIInChI=1S/C15H13BrFNO2/c1-18(9-10-3-2-4-12(17)7-10)14-8-11(16)5-6-13(14)15(19)20/h2-8H,9H2,1H3,(H,19,20)

InChIKeyJZHYLBZELZUQLK-UHFFFAOYSA-N

MW338.18 g/mol

LogP3.92

Rot. Bonds4

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

4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid (PubChem CID 43364770) has the molecular formula C₁₅H₁₃BrFNO₂ and a molecular weight of 338.18 g/mol. Its IUPAC name is 4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid.

Molecular Properties

Compound Name	4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid
PubChem CID	43364770
Molecular Formula	C₁₅H₁₃BrFNO₂
Molecular Weight	338.18 g/mol
Exact Mass	337.01
IUPAC Name	4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid
SMILES	CN(Cc1cccc(F)c1)c1cc(Br)ccc1C(=O)O
InChI	InChI=1S/C15H13BrFNO2/c1-18(9-10-3-2-4-12(17)7-10)14-8-11(16)5-6-13(14)15(19)20/h2-8H,9H2,1H3,(H,19,20)
InChIKey	JZHYLBZELZUQLK-UHFFFAOYSA-N
XLogP	3.92
TPSA	40.54 Å²
H-Bond Donors	1
H-Bond Acceptors	2
Rotatable Bonds	4
Heavy Atoms	20
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.18
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid?

The IUPAC name of 4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid (CID 43364770) is 4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid.

What is the SMILES notation for 4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid?

The canonical SMILES for 4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid is CN(Cc1cccc(F)c1)c1cc(Br)ccc1C(=O)O.

What is the InChIKey of 4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid?

The InChIKey is JZHYLBZELZUQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO2/c1-18(9-10-3-2-4-12(17)7-10)14-8-11(16)5-6-13(14)15(19)20/h2-8H,9H2,1H3,(H,19,20).

What are the key properties of 4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid?

4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid has a molecular weight of 338.18 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid is sourced from PubChem (CID 43364770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 43364770 — identifiers, structure, computed properties (public domain)

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