4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoic acid

C15H21FN2O2 — CID 107452216

IUPAC4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoic acid
SMILESCNCC1CCCN(Cc2cc(C(=O)O)ccc2F)C1
InChIInChI=1S/C15H21FN2O2/c1-17-8-11-3-2-6-18(9-11)10-13-7-12(15(19)20)4-5-14(13)16/h4-5,7,11,17H,2-3,6,8-10H2,1H3,(H,19,20)
InChIKeyLKJYVYZTTTXKSI-UHFFFAOYSA-N
MW280.34 g/mol
LogP1.96
Rot. Bonds5

About 4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoic acid

4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 107452216) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is 4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoic acid
PubChem CID107452216
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Name4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoic acid
SMILESCNCC1CCCN(Cc2cc(C(=O)O)ccc2F)C1
InChIInChI=1S/C15H21FN2O2/c1-17-8-11-3-2-6-18(9-11)10-13-7-12(15(19)20)4-5-14(13)16/h4-5,7,11,17H,2-3,6,8-10H2,1H3,(H,19,20)
InChIKeyLKJYVYZTTTXKSI-UHFFFAOYSA-N
XLogP1.96
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 61205906
methyl 4-chloro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoate
CID 120835692
3-methyl-4-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzamide
CID 114484796
1-[1-[(2-fluoro-5-methylphenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 104869446
4-fluoro-3-[(3-hydroxypyrrolidin-1-yl)methyl]benzoic acid
CID 107452258
1-[1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 120835764
[4-fluoro-3-(methylsulfanylmethyl)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 124686378
4-fluoro-3-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 63531473
1-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]-N-methylmethanamine
CID 113499435
2-[2-[[3-(methylaminomethyl)piperidin-1-yl]methyl]phenyl]acetohydrazide
CID 115465497
4-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 107452202
1-[(5-carbamoyl-2-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 43440688

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoic acid (CID 107452216) is 4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoic acid is CNCC1CCCN(Cc2cc(C(=O)O)ccc2F)C1.
What is the InChIKey of 4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is LKJYVYZTTTXKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-17-8-11-3-2-6-18(9-11)10-13-7-12(15(19)20)4-5-14(13)16/h4-5,7,11,17H,2-3,6,8-10H2,1H3,(H,19,20).
What are the key properties of 4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoic acid?
4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 280.34 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 107452216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).