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

C15H15FN2O3 — CID 107452324

IUPAC4-fluoro-3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid
SMILESCOc1ncccc1CNCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C15H15FN2O3/c1-21-14-11(3-2-6-18-14)8-17-9-12-7-10(15(19)20)4-5-13(12)16/h2-7,17H,8-9H2,1H3,(H,19,20)
InChIKeyCKAUFZMBMBDPQD-UHFFFAOYSA-N
MW290.29 g/mol
LogP2.22
Rot. Bonds6

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

4-fluoro-3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid (PubChem CID 107452324) has the molecular formula C15H15FN2O3 and a molecular weight of 290.29 g/mol. Its IUPAC name is 4-fluoro-3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid
PubChem CID107452324
Molecular FormulaC15H15FN2O3
Molecular Weight290.29 g/mol
Exact Mass290.11
IUPAC Name4-fluoro-3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid
SMILESCOc1ncccc1CNCc1cc(C(=O)O)ccc1F
InChIInChI=1S/C15H15FN2O3/c1-21-14-11(3-2-6-18-14)8-17-9-12-7-10(15(19)20)4-5-13(12)16/h2-7,17H,8-9H2,1H3,(H,19,20)
InChIKeyCKAUFZMBMBDPQD-UHFFFAOYSA-N
XLogP2.22
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid
CID 103230071
4-fluoro-3-[(2-methoxy-3-pyridinyl)methylsulfanyl]benzoic acid
CID 80557146
5-[[(2-methoxy-3-pyridinyl)methylamino]methyl]furan-3-carboxylic acid
CID 104608623
2-[2-[[(2-methoxy-3-pyridinyl)methylamino]methyl]phenyl]acetic acid
CID 115461656
3-[(benzylamino)methyl]-4-fluorobenzoic acid
CID 68881519
N-[(2-fluoro-4-methoxyphenyl)methyl]-1-(2-methoxy-3-pyridinyl)methanamine
CID 102876282
4-fluoro-2-[[(2-methoxy-3-pyridinyl)methylamino]methyl]phenol
CID 103948103
4-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzene-1,3-diol
CID 54926945
1-(4-chlorophenyl)-N-[(2-methoxy-3-pyridinyl)methyl]methanamine
CID 54920418
3-[[(3-ethyl-2-pyridinyl)methylamino]methyl]-4-fluorobenzamide
CID 82736523
3-[[(2-butoxy-3-pyridinyl)methylamino]methyl]benzoic acid
CID 122030752
4-fluoro-3-[(1,2-oxazol-5-ylmethylamino)methyl]benzoic acid
CID 106419858

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid (CID 107452324) is 4-fluoro-3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid is COc1ncccc1CNCc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid?
The InChIKey is CKAUFZMBMBDPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3/c1-21-14-11(3-2-6-18-14)8-17-9-12-7-10(15(19)20)4-5-13(12)16/h2-7,17H,8-9H2,1H3,(H,19,20).
What are the key properties of 4-fluoro-3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid?
4-fluoro-3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid has a molecular weight of 290.29 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 107452324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).