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

C16H15BrFNO2 — CID 81441486

IUPAC4-[[(4-bromo-3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)Cc1ccc(Br)c(F)c1
InChIInChI=1S/C16H15BrFNO2/c1-19(10-12-4-7-14(17)15(18)8-12)9-11-2-5-13(6-3-11)16(20)21/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyHUEHIBQVVCCGAD-UHFFFAOYSA-N
MW352.20 g/mol
LogP3.92
Rot. Bonds5

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

4-[[(4-bromo-3-fluorophenyl)methyl-methylamino]methyl]benzoic acid (PubChem CID 81441486) has the molecular formula C16H15BrFNO2 and a molecular weight of 352.20 g/mol. Its IUPAC name is 4-[[(4-bromo-3-fluorophenyl)methyl-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-bromo-3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
PubChem CID81441486
Molecular FormulaC16H15BrFNO2
Molecular Weight352.20 g/mol
Exact Mass351.03
IUPAC Name4-[[(4-bromo-3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)Cc1ccc(Br)c(F)c1
InChIInChI=1S/C16H15BrFNO2/c1-19(10-12-4-7-14(17)15(18)8-12)9-11-2-5-13(6-3-11)16(20)21/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyHUEHIBQVVCCGAD-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-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 114866855
N-[(4-bromo-3-fluorophenyl)methyl]-N-methylethanamine
CID 130683573
2-fluoro-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 106699049
N-[(4-bromo-3-fluorophenyl)methyl]-3-hydroxy-N,2,2-trimethylpropanamide
CID 138045935
4-[[methyl(propyl)amino]methyl]benzoic acid
CID 39241525
N'-[(4-bromo-3-fluorophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine
CID 81436013
4-[[3-fluoropropyl(methyl)amino]methyl]benzoic acid
CID 81113392
4-[[(5-chloro-2-hydroxyphenyl)methyl-methylamino]methyl]benzoic acid
CID 65051860
4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluorobenzoic acid
CID 106699183
4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]benzoic acid
CID 61481680
4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbenzoic acid
CID 81436392
2-fluoro-4-[[methyl(propyl)amino]methyl]benzoic acid
CID 106699067

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-bromo-3-fluorophenyl)methyl-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(4-bromo-3-fluorophenyl)methyl-methylamino]methyl]benzoic acid (CID 81441486) is 4-[[(4-bromo-3-fluorophenyl)methyl-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4-bromo-3-fluorophenyl)methyl-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4-bromo-3-fluorophenyl)methyl-methylamino]methyl]benzoic acid is CN(Cc1ccc(C(=O)O)cc1)Cc1ccc(Br)c(F)c1.
What is the InChIKey of 4-[[(4-bromo-3-fluorophenyl)methyl-methylamino]methyl]benzoic acid?
The InChIKey is HUEHIBQVVCCGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO2/c1-19(10-12-4-7-14(17)15(18)8-12)9-11-2-5-13(6-3-11)16(20)21/h2-8H,9-10H2,1H3,(H,20,21).
What are the key properties of 4-[[(4-bromo-3-fluorophenyl)methyl-methylamino]methyl]benzoic acid?
4-[[(4-bromo-3-fluorophenyl)methyl-methylamino]methyl]benzoic 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-[[(4-bromo-3-fluorophenyl)methyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 81441486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).