3-[[(4-fluoro-3-methylphenyl)methylamino]methyl]benzoic acid

C16H16FNO2 — CID 84761697

IUPAC3-[[(4-fluoro-3-methylphenyl)methylamino]methyl]benzoic acid
SMILESCc1cc(CNCc2cccc(C(=O)O)c2)ccc1F
InChIInChI=1S/C16H16FNO2/c1-11-7-13(5-6-15(11)17)10-18-9-12-3-2-4-14(8-12)16(19)20/h2-8,18H,9-10H2,1H3,(H,19,20)
InChIKeyXWMJCNWGXINEMQ-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.12
Rot. Bonds5

About 3-[[(4-fluoro-3-methylphenyl)methylamino]methyl]benzoic acid

3-[[(4-fluoro-3-methylphenyl)methylamino]methyl]benzoic acid (PubChem CID 84761697) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is 3-[[(4-fluoro-3-methylphenyl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(4-fluoro-3-methylphenyl)methylamino]methyl]benzoic acid
PubChem CID84761697
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name3-[[(4-fluoro-3-methylphenyl)methylamino]methyl]benzoic acid
SMILESCc1cc(CNCc2cccc(C(=O)O)c2)ccc1F
InChIInChI=1S/C16H16FNO2/c1-11-7-13(5-6-15(11)17)10-18-9-12-3-2-4-14(8-12)16(19)20/h2-8,18H,9-10H2,1H3,(H,19,20)
InChIKeyXWMJCNWGXINEMQ-UHFFFAOYSA-N
XLogP3.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-fluoro-3-methylanilino)methyl]benzoic acid
CID 103249430
3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845585
1-(3-bromophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]methanamine
CID 60705124
3-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 67186153
N-[(3,4-difluorophenyl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine
CID 55024563
3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid
CID 122033043
3-[(2,2-difluoroethylamino)methyl]benzoic acid
CID 103260425
3-[[(2-hydroxy-5-methylphenyl)methylamino]methyl]benzoic acid
CID 84761692
3-[(benzylamino)methyl]-4-fluorobenzoic acid
CID 68881519
N-[(4-fluoro-3-methylphenyl)methyl]-3-phenylpropan-1-amine
CID 60705049
3-[(2,4,5-trimethylanilino)methyl]benzoic acid
CID 115221774
3-[[3-(4-chloro-2-methylphenoxy)propylamino]methyl]benzoic acid
CID 122030641

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-fluoro-3-methylphenyl)methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[(4-fluoro-3-methylphenyl)methylamino]methyl]benzoic acid (CID 84761697) is 3-[[(4-fluoro-3-methylphenyl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(4-fluoro-3-methylphenyl)methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[(4-fluoro-3-methylphenyl)methylamino]methyl]benzoic acid is Cc1cc(CNCc2cccc(C(=O)O)c2)ccc1F.
What is the InChIKey of 3-[[(4-fluoro-3-methylphenyl)methylamino]methyl]benzoic acid?
The InChIKey is XWMJCNWGXINEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c1-11-7-13(5-6-15(11)17)10-18-9-12-3-2-4-14(8-12)16(19)20/h2-8,18H,9-10H2,1H3,(H,19,20).
What are the key properties of 3-[[(4-fluoro-3-methylphenyl)methylamino]methyl]benzoic acid?
3-[[(4-fluoro-3-methylphenyl)methylamino]methyl]benzoic acid has a molecular weight of 273.31 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-fluoro-3-methylphenyl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 84761697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).