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

C15H15FN2O2 — CID 106700569

IUPAC2-fluoro-4-[[(4-methyl-3-pyridinyl)methylamino]methyl]benzoic acid
SMILESCc1ccncc1CNCc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C15H15FN2O2/c1-10-4-5-17-8-12(10)9-18-7-11-2-3-13(15(19)20)14(16)6-11/h2-6,8,18H,7,9H2,1H3,(H,19,20)
InChIKeyBZXAEBNADAKCHH-UHFFFAOYSA-N
MW274.30 g/mol
LogP2.52
Rot. Bonds5

About 2-fluoro-4-[[(4-methyl-3-pyridinyl)methylamino]methyl]benzoic acid

2-fluoro-4-[[(4-methyl-3-pyridinyl)methylamino]methyl]benzoic acid (PubChem CID 106700569) has the molecular formula C15H15FN2O2 and a molecular weight of 274.30 g/mol. Its IUPAC name is 2-fluoro-4-[[(4-methyl-3-pyridinyl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[[(4-methyl-3-pyridinyl)methylamino]methyl]benzoic acid
PubChem CID106700569
Molecular FormulaC15H15FN2O2
Molecular Weight274.30 g/mol
Exact Mass274.11
IUPAC Name2-fluoro-4-[[(4-methyl-3-pyridinyl)methylamino]methyl]benzoic acid
SMILESCc1ccncc1CNCc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C15H15FN2O2/c1-10-4-5-17-8-12(10)9-18-7-11-2-3-13(15(19)20)14(16)6-11/h2-6,8,18H,7,9H2,1H3,(H,19,20)
InChIKeyBZXAEBNADAKCHH-UHFFFAOYSA-N
XLogP2.52
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-difluorophenyl)-N-[(3-methyl-4-pyridinyl)methyl]methanamine
CID 114698678
2-amino-3-methyl-5-[(4-methyl-3-pyridinyl)methylamino]benzoic acid
CID 114954612
2-fluoro-4-[[(3-fluorophenyl)methylamino]methyl]benzoic acid
CID 106699660
2-fluoro-4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]benzamide
CID 102882143
2,6-dibromo-4-[[(4-methyl-3-pyridinyl)methylamino]methyl]phenol
CID 107741125
1-(2,4-dimethylphenyl)-N-[(4-methyl-3-pyridinyl)methyl]methanamine
CID 114954748
1-[3-(difluoromethyl)phenyl]-N-[(4-methyl-3-pyridinyl)methyl]methanamine
CID 114954865
4-[[(4-methyl-3-pyridinyl)methylamino]methyl]benzene-1,3-diol
CID 114954745
N-[[3-fluoro-4-(3-methyl-4-pyridinyl)phenyl]methyl]ethanamine
CID 81447965
2-fluoro-4-[(4-methyl-3-pyridinyl)carbamoylamino]benzoic acid
CID 107796272
N-[(4-methyl-3-pyridinyl)methyl]-1-quinolin-6-ylmethanamine
CID 114955119
2-fluoro-4-[(1-pyridin-3-ylethylamino)methyl]benzoic acid
CID 106699718

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[(4-methyl-3-pyridinyl)methylamino]methyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[[(4-methyl-3-pyridinyl)methylamino]methyl]benzoic acid (CID 106700569) is 2-fluoro-4-[[(4-methyl-3-pyridinyl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[[(4-methyl-3-pyridinyl)methylamino]methyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[[(4-methyl-3-pyridinyl)methylamino]methyl]benzoic acid is Cc1ccncc1CNCc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[[(4-methyl-3-pyridinyl)methylamino]methyl]benzoic acid?
The InChIKey is BZXAEBNADAKCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2/c1-10-4-5-17-8-12(10)9-18-7-11-2-3-13(15(19)20)14(16)6-11/h2-6,8,18H,7,9H2,1H3,(H,19,20).
What are the key properties of 2-fluoro-4-[[(4-methyl-3-pyridinyl)methylamino]methyl]benzoic acid?
2-fluoro-4-[[(4-methyl-3-pyridinyl)methylamino]methyl]benzoic acid has a molecular weight of 274.30 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[(4-methyl-3-pyridinyl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 106700569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).