2-fluoro-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoic acid

C15H15FN2O2 — CID 107119366

IUPAC2-fluoro-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoic acid
SMILESCN(Cc1ccncc1)Cc1cccc(C(=O)O)c1F
InChIInChI=1S/C15H15FN2O2/c1-18(9-11-5-7-17-8-6-11)10-12-3-2-4-13(14(12)16)15(19)20/h2-8H,9-10H2,1H3,(H,19,20)
InChIKeyAABUTMDLTNCZCE-UHFFFAOYSA-N
MW274.30 g/mol
LogP2.55
Rot. Bonds5

About 2-fluoro-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoic acid

2-fluoro-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoic acid (PubChem CID 107119366) has the molecular formula C15H15FN2O2 and a molecular weight of 274.30 g/mol. Its IUPAC name is 2-fluoro-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoic acid
PubChem CID107119366
Molecular FormulaC15H15FN2O2
Molecular Weight274.30 g/mol
Exact Mass274.11
IUPAC Name2-fluoro-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoic acid
SMILESCN(Cc1ccncc1)Cc1cccc(C(=O)O)c1F
InChIInChI=1S/C15H15FN2O2/c1-18(9-11-5-7-17-8-6-11)10-12-3-2-4-13(14(12)16)15(19)20/h2-8H,9-10H2,1H3,(H,19,20)
InChIKeyAABUTMDLTNCZCE-UHFFFAOYSA-N
XLogP2.55
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 107119523
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CID 107119400
2-fluoro-3-[(N-methylanilino)methyl]benzoic acid
CID 107119323
3-[[methyl(pyridin-4-ylmethyl)amino]methyl]pyridine-2-carboxylic acid
CID 63068120
2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
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2-[[methyl(pyridin-4-ylmethyl)amino]methyl]aniline
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2-[4-[[(2-fluorophenyl)methyl-methylamino]methyl]phenyl]acetic acid
CID 105345750
2,3-difluoro-N-methyl-N-(pyridin-4-ylmethyl)benzamide
CID 62649865
2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzoic acid
CID 61418111
2-[(2S)-2-[carboxy(pyridin-4-ylmethyl)amino]propyl]benzoic acid
CID 67083610
2-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzoic acid
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N-[[2-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]methyl]ethanamine
CID 62432557

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoic acid?
The IUPAC name of 2-fluoro-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoic acid (CID 107119366) is 2-fluoro-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoic acid?
The canonical SMILES for 2-fluoro-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoic acid is CN(Cc1ccncc1)Cc1cccc(C(=O)O)c1F.
What is the InChIKey of 2-fluoro-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoic acid?
The InChIKey is AABUTMDLTNCZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2/c1-18(9-11-5-7-17-8-6-11)10-12-3-2-4-13(14(12)16)15(19)20/h2-8H,9-10H2,1H3,(H,19,20).
What are the key properties of 2-fluoro-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoic acid?
2-fluoro-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoic acid has a molecular weight of 274.30 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 107119366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).