2-fluoro-4-[(1-pyridin-3-ylethylamino)methyl]benzoic acid

C15H15FN2O2 — CID 106699718

IUPAC2-fluoro-4-[(1-pyridin-3-ylethylamino)methyl]benzoic acid
SMILESCC(NCc1ccc(C(=O)O)c(F)c1)c1cccnc1
InChIInChI=1S/C15H15FN2O2/c1-10(12-3-2-6-17-9-12)18-8-11-4-5-13(15(19)20)14(16)7-11/h2-7,9-10,18H,8H2,1H3,(H,19,20)
InChIKeyPIHYRHHOHJVCKX-UHFFFAOYSA-N
MW274.30 g/mol
LogP2.77
Rot. Bonds5

About 2-fluoro-4-[(1-pyridin-3-ylethylamino)methyl]benzoic acid

2-fluoro-4-[(1-pyridin-3-ylethylamino)methyl]benzoic acid (PubChem CID 106699718) has the molecular formula C15H15FN2O2 and a molecular weight of 274.30 g/mol. Its IUPAC name is 2-fluoro-4-[(1-pyridin-3-ylethylamino)methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(1-pyridin-3-ylethylamino)methyl]benzoic acid
PubChem CID106699718
Molecular FormulaC15H15FN2O2
Molecular Weight274.30 g/mol
Exact Mass274.11
IUPAC Name2-fluoro-4-[(1-pyridin-3-ylethylamino)methyl]benzoic acid
SMILESCC(NCc1ccc(C(=O)O)c(F)c1)c1cccnc1
InChIInChI=1S/C15H15FN2O2/c1-10(12-3-2-6-17-9-12)18-8-11-4-5-13(15(19)20)14(16)7-11/h2-7,9-10,18H,8H2,1H3,(H,19,20)
InChIKeyPIHYRHHOHJVCKX-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzoic acid
CID 106699898
4-[(1-pyridin-3-ylethylamino)methyl]benzoic acid
CID 62216414
4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid
CID 106700279
5-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]furan-2-carboxylic acid
CID 81404845
N-[(3,4-dibromophenyl)methyl]-1-pyridin-3-ylethanamine
CID 115692975
(1R)-N-[[4-(difluoromethyl)phenyl]methyl]-1-pyridin-3-ylethanamine
CID 115524164
(1S)-1-pyridin-3-yl-N-(pyridin-4-ylmethyl)ethanamine
CID 28669732
(1S)-N-[(2,6-difluorophenyl)methyl]-1-pyridin-3-ylethanamine
CID 28654981
2-fluoro-4-[(1-phenylpropan-2-ylamino)methyl]benzoic acid
CID 106700029
(1S)-N-[(4-bromo-3-chlorophenyl)methyl]-1-pyridin-3-ylethanamine
CID 102978047
2-fluoro-4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 106700211
3-[[(1S)-1-pyridin-3-ylethyl]amino]propanoic acid
CID 81404422

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(1-pyridin-3-ylethylamino)methyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[(1-pyridin-3-ylethylamino)methyl]benzoic acid (CID 106699718) is 2-fluoro-4-[(1-pyridin-3-ylethylamino)methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(1-pyridin-3-ylethylamino)methyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(1-pyridin-3-ylethylamino)methyl]benzoic acid is CC(NCc1ccc(C(=O)O)c(F)c1)c1cccnc1.
What is the InChIKey of 2-fluoro-4-[(1-pyridin-3-ylethylamino)methyl]benzoic acid?
The InChIKey is PIHYRHHOHJVCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2/c1-10(12-3-2-6-17-9-12)18-8-11-4-5-13(15(19)20)14(16)7-11/h2-7,9-10,18H,8H2,1H3,(H,19,20).
What are the key properties of 2-fluoro-4-[(1-pyridin-3-ylethylamino)methyl]benzoic acid?
2-fluoro-4-[(1-pyridin-3-ylethylamino)methyl]benzoic acid has a molecular weight of 274.30 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(1-pyridin-3-ylethylamino)methyl]benzoic acid is sourced from PubChem (CID 106699718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).