3-fluoro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile

C13H15FN2O — CID 114678508

IUPAC3-fluoro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile
SMILESCC1CN(c2ccc(C#N)cc2F)CCC1O
InChIInChI=1S/C13H15FN2O/c1-9-8-16(5-4-13(9)17)12-3-2-10(7-15)6-11(12)14/h2-3,6,9,13,17H,4-5,8H2,1H3
InChIKeyVBXPUMBPQDMGGN-UHFFFAOYSA-N
MW234.27 g/mol
LogP1.90
Rot. Bonds1

About 3-fluoro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile

3-fluoro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile (PubChem CID 114678508) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 3-fluoro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile
PubChem CID114678508
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name3-fluoro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile
SMILESCC1CN(c2ccc(C#N)cc2F)CCC1O
InChIInChI=1S/C13H15FN2O/c1-9-8-16(5-4-13(9)17)12-3-2-10(7-15)6-11(12)14/h2-3,6,9,13,17H,4-5,8H2,1H3
InChIKeyVBXPUMBPQDMGGN-UHFFFAOYSA-N
XLogP1.90
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile
CID 114678499
3-fluoro-4-(3-hydroxypiperidin-1-yl)benzonitrile
CID 56828410
(3S)-1-(4-cyano-2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 94917986
2-(4-hydroxy-3-methylpiperidin-1-yl)-5-methylbenzonitrile
CID 107927910
3-fluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile
CID 133397554
3-fluoro-4-(4-formylpiperidin-1-yl)benzonitrile
CID 62663101
1-[4-(ethylaminomethyl)-2-fluorophenyl]-3-methylpiperidin-4-ol
CID 114679351
4-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-3-fluorobenzonitrile
CID 94817550
3-fluoro-4-(5-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzonitrile
CID 136530374
3-fluoro-4-piperidin-1-ylbenzonitrile
CID 807896
tert-butyl N-[[1-(4-cyano-2-fluorophenyl)pyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 133300912
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorobenzonitrile
CID 78955458

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile?
The IUPAC name of 3-fluoro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile (CID 114678508) is 3-fluoro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile?
The canonical SMILES for 3-fluoro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile is CC1CN(c2ccc(C#N)cc2F)CCC1O.
What is the InChIKey of 3-fluoro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile?
The InChIKey is VBXPUMBPQDMGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c1-9-8-16(5-4-13(9)17)12-3-2-10(7-15)6-11(12)14/h2-3,6,9,13,17H,4-5,8H2,1H3.
What are the key properties of 3-fluoro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile?
3-fluoro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile has a molecular weight of 234.27 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile is sourced from PubChem (CID 114678508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).