4-fluoro-3-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid

C15H15FN2O2 — CID 107453139

IUPAC4-fluoro-3-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid
SMILESC[C@@H](NCc1cc(C(=O)O)ccc1F)c1ccncc1
InChIInChI=1S/C15H15FN2O2/c1-10(11-4-6-17-7-5-11)18-9-13-8-12(15(19)20)2-3-14(13)16/h2-8,10,18H,9H2,1H3,(H,19,20)/t10-/m1/s1
InChIKeyDRFFUNTXRBYDPP-SNVBAGLBSA-N
MW274.30 g/mol
LogP2.77
Rot. Bonds5

About 4-fluoro-3-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid

4-fluoro-3-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid (PubChem CID 107453139) has the molecular formula C15H15FN2O2 and a molecular weight of 274.30 g/mol. Its IUPAC name is 4-fluoro-3-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid
PubChem CID107453139
Molecular FormulaC15H15FN2O2
Molecular Weight274.30 g/mol
Exact Mass274.11
IUPAC Name4-fluoro-3-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid
SMILESC[C@@H](NCc1cc(C(=O)O)ccc1F)c1ccncc1
InChIInChI=1S/C15H15FN2O2/c1-10(11-4-6-17-7-5-11)18-9-13-8-12(15(19)20)2-3-14(13)16/h2-8,10,18H,9H2,1H3,(H,19,20)/t10-/m1/s1
InChIKeyDRFFUNTXRBYDPP-SNVBAGLBSA-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

Analyze 4-fluoro-3-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

3-[(butan-2-ylamino)methyl]-4-fluorobenzoic acid
CID 107452341
3-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid
CID 103258914
N-[(2-fluorophenyl)methyl]-1-pyridin-4-ylethanamine
CID 43178816
4-fluoro-3-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]benzoic acid
CID 107452710
4-fluoro-3-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 107453351
4-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzoic acid
CID 107452763
4-fluoro-3-[[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]methyl]benzoic acid
CID 107452538
5-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]furan-3-carboxylic acid
CID 113432548
3-[[[(1R)-1-cyclopentylethyl]amino]methyl]-4-fluorobenzoic acid
CID 107453171
5-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]thiophene-3-carboxylic acid
CID 81405327
4-fluoro-3-(2-methylpropyl)benzoic acid
CID 107957211
3-[[1-(diethylamino)propan-2-ylamino]methyl]-4-fluorobenzoic acid
CID 107452709

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid (CID 107453139) is 4-fluoro-3-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid is C[C@@H](NCc1cc(C(=O)O)ccc1F)c1ccncc1.
What is the InChIKey of 4-fluoro-3-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid?
The InChIKey is DRFFUNTXRBYDPP-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H15FN2O2/c1-10(11-4-6-17-7-5-11)18-9-13-8-12(15(19)20)2-3-14(13)16/h2-8,10,18H,9H2,1H3,(H,19,20)/t10-/m1/s1.
What are the key properties of 4-fluoro-3-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid?
4-fluoro-3-[[[(1R)-1-pyridin-4-ylethyl]amino]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 4-fluoro-3-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 107453139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).