4-fluoro-3-[[2-(2-oxopropyl)piperidin-1-yl]methyl]benzonitrile

C16H19FN2O — CID 79539115

IUPAC4-fluoro-3-[[2-(2-oxopropyl)piperidin-1-yl]methyl]benzonitrile
SMILESCC(=O)CC1CCCCN1Cc1cc(C#N)ccc1F
InChIInChI=1S/C16H19FN2O/c1-12(20)8-15-4-2-3-7-19(15)11-14-9-13(10-18)5-6-16(14)17/h5-6,9,15H,2-4,7-8,11H2,1H3
InChIKeyWUOCDOSOBFJTFH-UHFFFAOYSA-N
MW274.34 g/mol
LogP3.03
Rot. Bonds4

About 4-fluoro-3-[[2-(2-oxopropyl)piperidin-1-yl]methyl]benzonitrile

4-fluoro-3-[[2-(2-oxopropyl)piperidin-1-yl]methyl]benzonitrile (PubChem CID 79539115) has the molecular formula C16H19FN2O and a molecular weight of 274.34 g/mol. Its IUPAC name is 4-fluoro-3-[[2-(2-oxopropyl)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[2-(2-oxopropyl)piperidin-1-yl]methyl]benzonitrile
PubChem CID79539115
Molecular FormulaC16H19FN2O
Molecular Weight274.34 g/mol
Exact Mass274.15
IUPAC Name4-fluoro-3-[[2-(2-oxopropyl)piperidin-1-yl]methyl]benzonitrile
SMILESCC(=O)CC1CCCCN1Cc1cc(C#N)ccc1F
InChIInChI=1S/C16H19FN2O/c1-12(20)8-15-4-2-3-7-19(15)11-14-9-13(10-18)5-6-16(14)17/h5-6,9,15H,2-4,7-8,11H2,1H3
InChIKeyWUOCDOSOBFJTFH-UHFFFAOYSA-N
XLogP3.03
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(2,5-difluorophenyl)methyl]azepan-2-yl]propan-2-one
CID 79559683
1-[1-[(5-chloro-2-fluorophenyl)methyl]azepan-2-yl]propan-2-one
CID 103046626
2-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-2-yl]acetic acid
CID 61009992
3-[[2-(1-aminoethyl)piperidin-1-yl]methyl]-4-fluorobenzonitrile
CID 63256041
4-[(2-acetylpiperidin-1-yl)methyl]-3-fluorobenzonitrile
CID 55259106
3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-4-fluorobenzonitrile
CID 102726395
methyl 2-[1-[(4-cyano-2-methylphenyl)methyl]piperidin-2-yl]acetate
CID 114485226
3-[(2,3-dimethylpiperidin-1-yl)methyl]-4-fluorobenzonitrile
CID 55040035
5-[(2R)-1-[(5-cyano-2-fluorophenyl)methyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide
CID 129343897
(2S)-1-[(5-cyano-2-fluorophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 94589040
3-[(4-acetylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 24703537
4-fluoro-3-[[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 86953348

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[2-(2-oxopropyl)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[2-(2-oxopropyl)piperidin-1-yl]methyl]benzonitrile (CID 79539115) is 4-fluoro-3-[[2-(2-oxopropyl)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[2-(2-oxopropyl)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[2-(2-oxopropyl)piperidin-1-yl]methyl]benzonitrile is CC(=O)CC1CCCCN1Cc1cc(C#N)ccc1F.
What is the InChIKey of 4-fluoro-3-[[2-(2-oxopropyl)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is WUOCDOSOBFJTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O/c1-12(20)8-15-4-2-3-7-19(15)11-14-9-13(10-18)5-6-16(14)17/h5-6,9,15H,2-4,7-8,11H2,1H3.
What are the key properties of 4-fluoro-3-[[2-(2-oxopropyl)piperidin-1-yl]methyl]benzonitrile?
4-fluoro-3-[[2-(2-oxopropyl)piperidin-1-yl]methyl]benzonitrile has a molecular weight of 274.34 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[2-(2-oxopropyl)piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 79539115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).