3-fluoro-4-(4-oxopiperidin-1-yl)benzonitrile

C12H11FN2O — CID 43656981

IUPAC3-fluoro-4-(4-oxopiperidin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCC(=O)CC2)c(F)c1
InChIInChI=1S/C12H11FN2O/c13-11-7-9(8-14)1-2-12(11)15-5-3-10(16)4-6-15/h1-2,7H,3-6H2
InChIKeyXSAGGHBFQPZXKN-UHFFFAOYSA-N
MW218.23 g/mol
LogP1.87
Rot. Bonds1

About 3-fluoro-4-(4-oxopiperidin-1-yl)benzonitrile

3-fluoro-4-(4-oxopiperidin-1-yl)benzonitrile (PubChem CID 43656981) has the molecular formula C12H11FN2O and a molecular weight of 218.23 g/mol. Its IUPAC name is 3-fluoro-4-(4-oxopiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(4-oxopiperidin-1-yl)benzonitrile
PubChem CID43656981
Molecular FormulaC12H11FN2O
Molecular Weight218.23 g/mol
Exact Mass218.09
IUPAC Name3-fluoro-4-(4-oxopiperidin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CCC(=O)CC2)c(F)c1
InChIInChI=1S/C12H11FN2O/c13-11-7-9(8-14)1-2-12(11)15-5-3-10(16)4-6-15/h1-2,7H,3-6H2
InChIKeyXSAGGHBFQPZXKN-UHFFFAOYSA-N
XLogP1.87
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-piperidin-1-ylbenzonitrile
CID 807896
3-fluoro-4-(4-formylpiperidin-1-yl)benzonitrile
CID 62663101
1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 3763781
3-fluoro-4-[4-(2-oxooxolan-3-yl)piperazin-1-yl]benzonitrile
CID 56800741
4-[4-(benzenesulfonyl)piperazin-1-yl]-3-fluorobenzonitrile
CID 798190
3-fluoro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 822324
4-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorobenzonitrile
CID 146108544
4-(4-ethyl-4-methylpiperidin-1-yl)-3-fluorobenzonitrile
CID 62732718
(3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 94917986
1-[2-fluoro-4-(hydroxyamino)phenyl]piperidin-4-one
CID 156515873
ethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
CID 6486814
4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile
CID 6486813

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4-oxopiperidin-1-yl)benzonitrile?
The IUPAC name of 3-fluoro-4-(4-oxopiperidin-1-yl)benzonitrile (CID 43656981) is 3-fluoro-4-(4-oxopiperidin-1-yl)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(4-oxopiperidin-1-yl)benzonitrile?
The canonical SMILES for 3-fluoro-4-(4-oxopiperidin-1-yl)benzonitrile is N#Cc1ccc(N2CCC(=O)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(4-oxopiperidin-1-yl)benzonitrile?
The InChIKey is XSAGGHBFQPZXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O/c13-11-7-9(8-14)1-2-12(11)15-5-3-10(16)4-6-15/h1-2,7H,3-6H2.
What are the key properties of 3-fluoro-4-(4-oxopiperidin-1-yl)benzonitrile?
3-fluoro-4-(4-oxopiperidin-1-yl)benzonitrile has a molecular weight of 218.23 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-oxopiperidin-1-yl)benzonitrile is sourced from PubChem (CID 43656981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).