1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carbonitrile

C14H14FN3 — CID 113256160

IUPAC1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carbonitrile
SMILESN#Cc1cc(CN2CCC(C#N)CC2)ccc1F
InChIInChI=1S/C14H14FN3/c15-14-2-1-12(7-13(14)9-17)10-18-5-3-11(8-16)4-6-18/h1-2,7,11H,3-6,10H2
InChIKeyNYKKFMFLTSIXNO-UHFFFAOYSA-N
MW243.28 g/mol
LogP2.43
Rot. Bonds2

About 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carbonitrile

1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carbonitrile (PubChem CID 113256160) has the molecular formula C14H14FN3 and a molecular weight of 243.28 g/mol. Its IUPAC name is 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carbonitrile
PubChem CID113256160
Molecular FormulaC14H14FN3
Molecular Weight243.28 g/mol
Exact Mass243.12
IUPAC Name1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carbonitrile
SMILESN#Cc1cc(CN2CCC(C#N)CC2)ccc1F
InChIInChI=1S/C14H14FN3/c15-14-2-1-12(7-13(14)9-17)10-18-5-3-11(8-16)4-6-18/h1-2,7,11H,3-6,10H2
InChIKeyNYKKFMFLTSIXNO-UHFFFAOYSA-N
XLogP2.43
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-2-fluorobenzonitrile
CID 107883133
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 107882866
1-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carbonitrile
CID 48940722
2-fluoro-5-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 113256193
methyl 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylate
CID 103758264
2-fluoro-5-(1,4-oxazepan-4-ylmethyl)benzonitrile
CID 103758445
1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 48939988
5-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-2-fluorobenzonitrile
CID 107881011
2-fluoro-5-[[(3S)-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 97320656
2-fluoro-5-[[4-(pyridazin-3-ylamino)piperidin-1-yl]methyl]benzonitrile
CID 154779916
5-[(3,4-dimethylpiperazin-1-yl)methyl]-2-fluorobenzonitrile
CID 103865064
2-fluoro-5-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 103758584

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carbonitrile (CID 113256160) is 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carbonitrile is N#Cc1cc(CN2CCC(C#N)CC2)ccc1F.
What is the InChIKey of 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carbonitrile?
The InChIKey is NYKKFMFLTSIXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3/c15-14-2-1-12(7-13(14)9-17)10-18-5-3-11(8-16)4-6-18/h1-2,7,11H,3-6,10H2.
What are the key properties of 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carbonitrile?
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carbonitrile has a molecular weight of 243.28 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 113256160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).