1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carbonitrile

C14H14FN3 — CID 48939988

IUPAC1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carbonitrile
SMILESN#Cc1ccc(F)c(CN2CCC(C#N)CC2)c1
InChIInChI=1S/C14H14FN3/c15-14-2-1-12(9-17)7-13(14)10-18-5-3-11(8-16)4-6-18/h1-2,7,11H,3-6,10H2
InChIKeyQMABNIVHDAQQBS-UHFFFAOYSA-N
MW243.28 g/mol
LogP2.43
Rot. Bonds2

About 1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carbonitrile

1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carbonitrile (PubChem CID 48939988) has the molecular formula C14H14FN3 and a molecular weight of 243.28 g/mol. Its IUPAC name is 1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carbonitrile
PubChem CID48939988
Molecular FormulaC14H14FN3
Molecular Weight243.28 g/mol
Exact Mass243.12
IUPAC Name1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carbonitrile
SMILESN#Cc1ccc(F)c(CN2CCC(C#N)CC2)c1
InChIInChI=1S/C14H14FN3/c15-14-2-1-12(9-17)7-13(14)10-18-5-3-11(8-16)4-6-18/h1-2,7,11H,3-6,10H2
InChIKeyQMABNIVHDAQQBS-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

3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 61441581
4-fluoro-3-[(3-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 61224808
4-fluoro-3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile
CID 103657062
4-fluoro-3-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 63248960
3-[(4-cyclopentylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 60745013
4-fluoro-3-[(4-methylpiperazin-1-yl)methyl]benzonitrile
CID 24693249
3-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-4-fluorobenzonitrile
CID 79411069
4-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 113254203
methyl 1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carboxylate
CID 24702391
4-fluoro-3-[[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzonitrile
CID 111109176
4-fluoro-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]benzonitrile
CID 36800430
3-[(3-aminopiperidin-1-yl)methyl]-4-fluorobenzonitrile
CID 61297606

Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carbonitrile (CID 48939988) is 1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carbonitrile is N#Cc1ccc(F)c(CN2CCC(C#N)CC2)c1.
What is the InChIKey of 1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carbonitrile?
The InChIKey is QMABNIVHDAQQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3/c15-14-2-1-12(9-17)7-13(14)10-18-5-3-11(8-16)4-6-18/h1-2,7,11H,3-6,10H2.
What are the key properties of 1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carbonitrile?
1-[(5-cyano-2-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-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 48939988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).