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

C15H13BrFNO2 — CID 82801528

IUPAC3-bromo-4-[(2-fluorophenyl)methyl-methylamino]benzoic acid
SMILESCN(Cc1ccccc1F)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C15H13BrFNO2/c1-18(9-11-4-2-3-5-13(11)17)14-7-6-10(15(19)20)8-12(14)16/h2-8H,9H2,1H3,(H,19,20)
InChIKeyVZPINWYICAMFLZ-UHFFFAOYSA-N
MW338.18 g/mol
LogP3.92
Rot. Bonds4

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

3-bromo-4-[(2-fluorophenyl)methyl-methylamino]benzoic acid (PubChem CID 82801528) has the molecular formula C15H13BrFNO2 and a molecular weight of 338.18 g/mol. Its IUPAC name is 3-bromo-4-[(2-fluorophenyl)methyl-methylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(2-fluorophenyl)methyl-methylamino]benzoic acid
PubChem CID82801528
Molecular FormulaC15H13BrFNO2
Molecular Weight338.18 g/mol
Exact Mass337.01
IUPAC Name3-bromo-4-[(2-fluorophenyl)methyl-methylamino]benzoic acid
SMILESCN(Cc1ccccc1F)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C15H13BrFNO2/c1-18(9-11-4-2-3-5-13(11)17)14-7-6-10(15(19)20)8-12(14)16/h2-8H,9H2,1H3,(H,19,20)
InChIKeyVZPINWYICAMFLZ-UHFFFAOYSA-N
XLogP3.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-4-[(2-fluorophenyl)methyl-methylamino]benzenecarboximidamide
CID 82799105
4-[(2-fluorophenyl)methyl-methylamino]benzoic acid
CID 39359993
4-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluorobenzoic acid
CID 63074188
4-(1-aminoethyl)-2-bromo-N-[(2-fluorophenyl)methyl]-N-methylaniline
CID 62910058
3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid
CID 82801404
1-[3-chloro-4-[(2-fluorophenyl)methyl-methylamino]phenyl]ethanone
CID 62909660
3-bromo-4-fluoro-N-[(2-fluorophenyl)methyl]-N-methylbenzamide
CID 103706385
3-bromo-4-[(3-chlorophenyl)methyl-methylamino]benzoic acid
CID 82800905
2-bromo-N-[(2-fluorophenyl)methyl]-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 62910220
3-chloro-4-[(2-chlorophenyl)methyl-methylamino]benzoic acid
CID 63514701
3-amino-4-[(5-chloro-2-fluorophenyl)methyl-methylamino]benzoic acid
CID 103046894
2-amino-5-[(2-fluorophenyl)methyl-methylamino]benzoic acid
CID 61413060

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-fluorophenyl)methyl-methylamino]benzoic acid?
The IUPAC name of 3-bromo-4-[(2-fluorophenyl)methyl-methylamino]benzoic acid (CID 82801528) is 3-bromo-4-[(2-fluorophenyl)methyl-methylamino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(2-fluorophenyl)methyl-methylamino]benzoic acid?
The canonical SMILES for 3-bromo-4-[(2-fluorophenyl)methyl-methylamino]benzoic acid is CN(Cc1ccccc1F)c1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[(2-fluorophenyl)methyl-methylamino]benzoic acid?
The InChIKey is VZPINWYICAMFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO2/c1-18(9-11-4-2-3-5-13(11)17)14-7-6-10(15(19)20)8-12(14)16/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 3-bromo-4-[(2-fluorophenyl)methyl-methylamino]benzoic acid?
3-bromo-4-[(2-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 3-bromo-4-[(2-fluorophenyl)methyl-methylamino]benzoic acid is sourced from PubChem (CID 82801528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).