4-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluorobenzoic acid

C16H15BrFNO2 — CID 63074188

IUPAC4-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluorobenzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1F)Cc1ccccc1Br
InChIInChI=1S/C16H15BrFNO2/c1-19(9-12-4-2-3-5-14(12)17)10-13-7-6-11(16(20)21)8-15(13)18/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyPJYMHBRQESTUHT-UHFFFAOYSA-N
MW352.20 g/mol
LogP3.92
Rot. Bonds5

About 4-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluorobenzoic acid

4-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluorobenzoic acid (PubChem CID 63074188) has the molecular formula C16H15BrFNO2 and a molecular weight of 352.20 g/mol. Its IUPAC name is 4-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluorobenzoic acid
PubChem CID63074188
Molecular FormulaC16H15BrFNO2
Molecular Weight352.20 g/mol
Exact Mass351.03
IUPAC Name4-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluorobenzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1F)Cc1ccccc1Br
InChIInChI=1S/C16H15BrFNO2/c1-19(9-12-4-2-3-5-14(12)17)10-13-7-6-11(16(20)21)8-15(13)18/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyPJYMHBRQESTUHT-UHFFFAOYSA-N
XLogP3.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2-bromophenyl)methoxymethyl]-3-fluorobenzoic acid
CID 82825751
4-[(dimethylamino)methyl]-3-fluorobenzoic acid
CID 63068051
3-fluoro-4-[[2-methoxyethyl(methyl)amino]methyl]benzoic acid
CID 63072987
3-fluoro-4-[[methyl(3-methylbutyl)amino]methyl]benzoic acid
CID 63074035
5-[[(2-bromophenyl)methyl-methylamino]methyl]furan-3-carboxylic acid
CID 55053760
3-bromo-4-[(2-fluorophenyl)methyl-methylamino]benzoic acid
CID 82801528
3-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzoic acid
CID 63074911
3-fluoro-4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzoic acid
CID 63069441
4-[[(2-aminophenyl)methyl-methylamino]methyl]-3-fluorobenzamide
CID 43458579
3-fluoro-4-[[methyl-[(1-methyltriazol-4-yl)methyl]amino]methyl]benzoic acid
CID 167744989
3-bromo-4-[[furan-2-ylmethyl(methyl)amino]methyl]benzoic acid
CID 102767025
4-bromo-3-[[methyl(propyl)amino]methyl]benzoic acid
CID 165458508

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluorobenzoic acid (CID 63074188) is 4-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluorobenzoic acid is CN(Cc1ccc(C(=O)O)cc1F)Cc1ccccc1Br.
What is the InChIKey of 4-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluorobenzoic acid?
The InChIKey is PJYMHBRQESTUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO2/c1-19(9-12-4-2-3-5-14(12)17)10-13-7-6-11(16(20)21)8-15(13)18/h2-8H,9-10H2,1H3,(H,20,21).
What are the key properties of 4-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluorobenzoic acid?
4-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluorobenzoic acid has a molecular weight of 352.20 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluorobenzoic acid is sourced from PubChem (CID 63074188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).