2-[4-(4-fluorobenzoyl)piperidin-1-yl]acetonitrile

C14H15FN2O — CID 3020042

IUPAC2-[4-(4-fluorobenzoyl)piperidin-1-yl]acetonitrile
SMILESN#CCN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C14H15FN2O/c15-13-3-1-11(2-4-13)14(18)12-5-8-17(9-6-12)10-7-16/h1-4,12H,5-6,8-10H2
InChIKeyMSMHDJPCXSJKSY-UHFFFAOYSA-N
MW246.28 g/mol
LogP2.24
Rot. Bonds3

About 2-[4-(4-fluorobenzoyl)piperidin-1-yl]acetonitrile

2-[4-(4-fluorobenzoyl)piperidin-1-yl]acetonitrile (PubChem CID 3020042) has the molecular formula C14H15FN2O and a molecular weight of 246.28 g/mol. Its IUPAC name is 2-[4-(4-fluorobenzoyl)piperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-fluorobenzoyl)piperidin-1-yl]acetonitrile
PubChem CID3020042
Molecular FormulaC14H15FN2O
Molecular Weight246.28 g/mol
Exact Mass246.12
IUPAC Name2-[4-(4-fluorobenzoyl)piperidin-1-yl]acetonitrile
SMILESN#CCN1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C14H15FN2O/c15-13-3-1-11(2-4-13)14(18)12-5-8-17(9-6-12)10-7-16/h1-4,12H,5-6,8-10H2
InChIKeyMSMHDJPCXSJKSY-UHFFFAOYSA-N
XLogP2.24
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-(2-methylpropyl)benzoyl]piperidin-1-yl]acetonitrile
CID 60500740
(4-fluorophenyl)-(1-propylpiperidin-4-yl)methanone
CID 21322169
2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705306
3-[4-[4-(4-fluorobenzoyl)piperidin-1-yl]but-2-ynyl]-1,3-thiazolidin-4-one;oxalic acid
CID 162316648
(4-fluorophenyl)-[1-(piperidin-4-ylmethyl)piperidin-4-yl]methanone;hydrochloride
CID 120847748
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14968317
carbonic acid;cyclopropyl-(4-fluorophenyl)methanone
CID 70591136
(4-fluorophenyl)-[1-[2-(2-iodophenyl)ethyl]piperidin-4-yl]methanone
CID 11016205
(4-fluorophenyl)-[1-[2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethyl]piperidin-4-yl]methanone
CID 57279931
4-[4-(4-fluorobenzoyl)piperidin-1-yl]-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)butan-1-one
CID 71749765
(4-fluorophenyl)-[1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]methanone;dihydrochloride
CID 14882741
(4-fluorophenyl)-[1-[2-[(1R,3S)-3-methylcyclopentyl]ethyl]piperidin-4-yl]methanone;methane
CID 158052051

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorobenzoyl)piperidin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(4-fluorobenzoyl)piperidin-1-yl]acetonitrile (CID 3020042) is 2-[4-(4-fluorobenzoyl)piperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(4-fluorobenzoyl)piperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(4-fluorobenzoyl)piperidin-1-yl]acetonitrile is N#CCN1CCC(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-(4-fluorobenzoyl)piperidin-1-yl]acetonitrile?
The InChIKey is MSMHDJPCXSJKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O/c15-13-3-1-11(2-4-13)14(18)12-5-8-17(9-6-12)10-7-16/h1-4,12H,5-6,8-10H2.
What are the key properties of 2-[4-(4-fluorobenzoyl)piperidin-1-yl]acetonitrile?
2-[4-(4-fluorobenzoyl)piperidin-1-yl]acetonitrile has a molecular weight of 246.28 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorobenzoyl)piperidin-1-yl]acetonitrile is sourced from PubChem (CID 3020042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).