4-fluoro-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]benzonitrile

C13H15FN2O — CID 36800430

IUPAC4-fluoro-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(F)c(CN2CCC[C@H](O)C2)c1
InChIInChI=1S/C13H15FN2O/c14-13-4-3-10(7-15)6-11(13)8-16-5-1-2-12(17)9-16/h3-4,6,12,17H,1-2,5,8-9H2/t12-/m0/s1
InChIKeyOCTSDSPHMDNBKT-LBPRGKRZSA-N
MW234.27 g/mol
LogP1.65
Rot. Bonds2

About 4-fluoro-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]benzonitrile

4-fluoro-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]benzonitrile (PubChem CID 36800430) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 4-fluoro-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]benzonitrile
PubChem CID36800430
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name4-fluoro-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(F)c(CN2CCC[C@H](O)C2)c1
InChIInChI=1S/C13H15FN2O/c14-13-4-3-10(7-15)6-11(13)8-16-5-1-2-12(17)9-16/h3-4,6,12,17H,1-2,5,8-9H2/t12-/m0/s1
InChIKeyOCTSDSPHMDNBKT-LBPRGKRZSA-N
XLogP1.65
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 43403794
3-[(3-aminopiperidin-1-yl)methyl]-4-fluorobenzonitrile
CID 61297606
4-fluoro-3-[[3-(2-hydroxyethyl)piperidin-1-yl]methyl]benzonitrile
CID 62355947
3-[[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methyl]-4-fluorobenzonitrile
CID 79411069
4-fluoro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 61205906
4-fluoro-3-[(3-methylpyrrolidin-1-yl)methyl]benzonitrile
CID 61224808
4-fluoro-3-[[3-(phenoxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86972233
4-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 113254203
1-[(5-cyano-2-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 48939988
3-[(4-cyclopentylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 60745013
3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 61441581
4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 28744995

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]benzonitrile (CID 36800430) is 4-fluoro-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]benzonitrile is N#Cc1ccc(F)c(CN2CCC[C@H](O)C2)c1.
What is the InChIKey of 4-fluoro-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]benzonitrile?
The InChIKey is OCTSDSPHMDNBKT-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15FN2O/c14-13-4-3-10(7-15)6-11(13)8-16-5-1-2-12(17)9-16/h3-4,6,12,17H,1-2,5,8-9H2/t12-/m0/s1.
What are the key properties of 4-fluoro-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]benzonitrile?
4-fluoro-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]benzonitrile has a molecular weight of 234.27 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 36800430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).