2-fluoro-3-[(3-methoxypiperidin-1-yl)methyl]benzonitrile

C14H17FN2O — CID 103912132

IUPAC2-fluoro-3-[(3-methoxypiperidin-1-yl)methyl]benzonitrile
SMILESCOC1CCCN(Cc2cccc(C#N)c2F)C1
InChIInChI=1S/C14H17FN2O/c1-18-13-6-3-7-17(10-13)9-12-5-2-4-11(8-16)14(12)15/h2,4-5,13H,3,6-7,9-10H2,1H3
InChIKeyPBMLOXYIJLUKDN-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.31
Rot. Bonds3

About 2-fluoro-3-[(3-methoxypiperidin-1-yl)methyl]benzonitrile

2-fluoro-3-[(3-methoxypiperidin-1-yl)methyl]benzonitrile (PubChem CID 103912132) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-fluoro-3-[(3-methoxypiperidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[(3-methoxypiperidin-1-yl)methyl]benzonitrile
PubChem CID103912132
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name2-fluoro-3-[(3-methoxypiperidin-1-yl)methyl]benzonitrile
SMILESCOC1CCCN(Cc2cccc(C#N)c2F)C1
InChIInChI=1S/C14H17FN2O/c1-18-13-6-3-7-17(10-13)9-12-5-2-4-11(8-16)14(12)15/h2,4-5,13H,3,6-7,9-10H2,1H3
InChIKeyPBMLOXYIJLUKDN-UHFFFAOYSA-N
XLogP2.31
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-3-carboxylate
CID 103912126
1-[(2-fluorophenyl)methyl]-3-methoxypiperidine
CID 136523280
3-[[3-(ethylaminomethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile
CID 107119960
3-[(4-ethylazepan-1-yl)methyl]-2-fluorobenzonitrile
CID 103912239
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2-fluorobenzonitrile
CID 103912005
2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 103912370
2-fluoro-N'-hydroxy-3-[(3-methoxypiperidin-1-yl)methyl]benzenecarboximidamide
CID 107117521
methyl 1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-2-carboxylate
CID 103886139
3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-2-fluorobenzonitrile
CID 107114952
methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-2-carboxylate
CID 103911994
methyl 1-[(3-cyano-2-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 103912372
3-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzonitrile
CID 102957806

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(3-methoxypiperidin-1-yl)methyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[(3-methoxypiperidin-1-yl)methyl]benzonitrile (CID 103912132) is 2-fluoro-3-[(3-methoxypiperidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[(3-methoxypiperidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[(3-methoxypiperidin-1-yl)methyl]benzonitrile is COC1CCCN(Cc2cccc(C#N)c2F)C1.
What is the InChIKey of 2-fluoro-3-[(3-methoxypiperidin-1-yl)methyl]benzonitrile?
The InChIKey is PBMLOXYIJLUKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-18-13-6-3-7-17(10-13)9-12-5-2-4-11(8-16)14(12)15/h2,4-5,13H,3,6-7,9-10H2,1H3.
What are the key properties of 2-fluoro-3-[(3-methoxypiperidin-1-yl)methyl]benzonitrile?
2-fluoro-3-[(3-methoxypiperidin-1-yl)methyl]benzonitrile has a molecular weight of 248.30 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(3-methoxypiperidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 103912132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).