3-fluoro-4-piperidin-1-ylbenzonitrile

C12H13FN2 — CID 807896

IUPAC3-fluoro-4-piperidin-1-ylbenzonitrile
SMILESN#Cc1ccc(N2CCCCC2)c(F)c1
InChIInChI=1S/C12H13FN2/c13-11-8-10(9-14)4-5-12(11)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7H2
InChIKeyATWAMCJDNQDOEA-UHFFFAOYSA-N
MW204.25 g/mol
LogP2.69
Rot. Bonds1

About 3-fluoro-4-piperidin-1-ylbenzonitrile

3-fluoro-4-piperidin-1-ylbenzonitrile (PubChem CID 807896) has the molecular formula C12H13FN2 and a molecular weight of 204.25 g/mol. Its IUPAC name is 3-fluoro-4-piperidin-1-ylbenzonitrile.

Molecular Properties

Compound Name3-fluoro-4-piperidin-1-ylbenzonitrile
PubChem CID807896
Molecular FormulaC12H13FN2
Molecular Weight204.25 g/mol
Exact Mass204.11
IUPAC Name3-fluoro-4-piperidin-1-ylbenzonitrile
SMILESN#Cc1ccc(N2CCCCC2)c(F)c1
InChIInChI=1S/C12H13FN2/c13-11-8-10(9-14)4-5-12(11)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7H2
InChIKeyATWAMCJDNQDOEA-UHFFFAOYSA-N
XLogP2.69
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-4-(4-oxopiperidin-1-yl)benzonitrile
CID 43656981
3-fluoro-4-(4-formylpiperidin-1-yl)benzonitrile
CID 62663101
3-fluoro-4-(3-hydroxypiperidin-1-yl)benzonitrile
CID 56828410
3-amino-4-(azepan-1-yl)benzonitrile
CID 43517941
4-(azepan-1-yl)-3-bromobenzonitrile
CID 79018836
3-methyl-4-piperidin-1-ylbenzonitrile
CID 60929306
4-(azocan-1-yl)-3-bromobenzonitrile
CID 79018837
4-piperidin-1-yl-3-propan-2-ylbenzonitrile
CID 84692083
3-fluoro-4-[4-[(2R)-1-hydroxypropan-2-yl]-1,4-diazepan-1-yl]benzonitrile
CID 124887702
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorobenzonitrile
CID 78955458
1-(4-cyano-2-fluorophenyl)piperidine-2-carboxylic acid
CID 43656955
(3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 94917986

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-piperidin-1-ylbenzonitrile?
The IUPAC name of 3-fluoro-4-piperidin-1-ylbenzonitrile (CID 807896) is 3-fluoro-4-piperidin-1-ylbenzonitrile.
What is the SMILES notation for 3-fluoro-4-piperidin-1-ylbenzonitrile?
The canonical SMILES for 3-fluoro-4-piperidin-1-ylbenzonitrile is N#Cc1ccc(N2CCCCC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-piperidin-1-ylbenzonitrile?
The InChIKey is ATWAMCJDNQDOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2/c13-11-8-10(9-14)4-5-12(11)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7H2.
What are the key properties of 3-fluoro-4-piperidin-1-ylbenzonitrile?
3-fluoro-4-piperidin-1-ylbenzonitrile has a molecular weight of 204.25 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-piperidin-1-ylbenzonitrile is sourced from PubChem (CID 807896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).