4-[(2-acetylpiperidin-1-yl)methyl]-3-fluorobenzonitrile

C15H17FN2O — CID 55259106

IUPAC4-[(2-acetylpiperidin-1-yl)methyl]-3-fluorobenzonitrile
SMILESCC(=O)C1CCCCN1Cc1ccc(C#N)cc1F
InChIInChI=1S/C15H17FN2O/c1-11(19)15-4-2-3-7-18(15)10-13-6-5-12(9-17)8-14(13)16/h5-6,8,15H,2-4,7,10H2,1H3
InChIKeyFRDOXEUVNRRWOK-UHFFFAOYSA-N
MW260.31 g/mol
LogP2.64
Rot. Bonds3

About 4-[(2-acetylpiperidin-1-yl)methyl]-3-fluorobenzonitrile

4-[(2-acetylpiperidin-1-yl)methyl]-3-fluorobenzonitrile (PubChem CID 55259106) has the molecular formula C15H17FN2O and a molecular weight of 260.31 g/mol. Its IUPAC name is 4-[(2-acetylpiperidin-1-yl)methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(2-acetylpiperidin-1-yl)methyl]-3-fluorobenzonitrile
PubChem CID55259106
Molecular FormulaC15H17FN2O
Molecular Weight260.31 g/mol
Exact Mass260.13
IUPAC Name4-[(2-acetylpiperidin-1-yl)methyl]-3-fluorobenzonitrile
SMILESCC(=O)C1CCCCN1Cc1ccc(C#N)cc1F
InChIInChI=1S/C15H17FN2O/c1-11(19)15-4-2-3-7-18(15)10-13-6-5-12(9-17)8-14(13)16/h5-6,8,15H,2-4,7,10H2,1H3
InChIKeyFRDOXEUVNRRWOK-UHFFFAOYSA-N
XLogP2.64
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-2-yl]acetic acid
CID 61009992
4-[[(2S)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-3-fluorobenzonitrile
CID 95343486
4-fluoro-3-[[2-(2-oxopropyl)piperidin-1-yl]methyl]benzonitrile
CID 79539115
methyl (2R)-1-[(4-cyano-2-methylphenyl)methyl]piperidine-2-carboxylate
CID 104930222
3-fluoro-4-[(2-methylazetidin-1-yl)methyl]benzonitrile
CID 79687406
4-[(4-acetylpiperazin-1-yl)methyl]-3-fluorobenzonitrile
CID 24698831
1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]urea
CID 95317337
4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
CID 24711476
1-[(4-amino-2-fluorophenyl)methyl]piperidine-2-carboxamide
CID 64770224
3-fluoro-4-[(2-pyrrolidin-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 62274768
(2S)-1-[(5-cyano-2-fluorophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 94589040
ethyl (2R)-1-[(2,4-difluorophenyl)methyl]piperidine-2-carboxylate
CID 763684

Frequently Asked Questions

What is the IUPAC name of 4-[(2-acetylpiperidin-1-yl)methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(2-acetylpiperidin-1-yl)methyl]-3-fluorobenzonitrile (CID 55259106) is 4-[(2-acetylpiperidin-1-yl)methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(2-acetylpiperidin-1-yl)methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(2-acetylpiperidin-1-yl)methyl]-3-fluorobenzonitrile is CC(=O)C1CCCCN1Cc1ccc(C#N)cc1F.
What is the InChIKey of 4-[(2-acetylpiperidin-1-yl)methyl]-3-fluorobenzonitrile?
The InChIKey is FRDOXEUVNRRWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O/c1-11(19)15-4-2-3-7-18(15)10-13-6-5-12(9-17)8-14(13)16/h5-6,8,15H,2-4,7,10H2,1H3.
What are the key properties of 4-[(2-acetylpiperidin-1-yl)methyl]-3-fluorobenzonitrile?
4-[(2-acetylpiperidin-1-yl)methyl]-3-fluorobenzonitrile has a molecular weight of 260.31 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-acetylpiperidin-1-yl)methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 55259106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).