3,5-difluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile

C14H16F2N2O — CID 133397699

IUPAC3,5-difluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile
SMILESCC(O)C1CCCN(c2c(F)cc(C#N)cc2F)C1
InChIInChI=1S/C14H16F2N2O/c1-9(19)11-3-2-4-18(8-11)14-12(15)5-10(7-17)6-13(14)16/h5-6,9,11,19H,2-4,8H2,1H3
InChIKeyMZEZBWFDCYHQJP-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.43
Rot. Bonds2

About 3,5-difluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile

3,5-difluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile (PubChem CID 133397699) has the molecular formula C14H16F2N2O and a molecular weight of 266.29 g/mol. Its IUPAC name is 3,5-difluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile
PubChem CID133397699
Molecular FormulaC14H16F2N2O
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name3,5-difluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile
SMILESCC(O)C1CCCN(c2c(F)cc(C#N)cc2F)C1
InChIInChI=1S/C14H16F2N2O/c1-9(19)11-3-2-4-18(8-11)14-12(15)5-10(7-17)6-13(14)16/h5-6,9,11,19H,2-4,8H2,1H3
InChIKeyMZEZBWFDCYHQJP-UHFFFAOYSA-N
XLogP2.43
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile
CID 133397554
3,5-difluoro-4-[(3S)-3-hydroxypiperidin-1-yl]benzonitrile
CID 107225503
1-(4-cyano-2,6-difluorophenyl)piperidine-3-carboxylic acid
CID 81293301
4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3,5-difluorobenzonitrile
CID 95622926
2-fluoro-6-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile
CID 133397854
3,5-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 110019041
N-[[1-(4-cyano-2,6-difluorophenyl)piperidin-3-yl]methyl]acetamide
CID 60609370
4-(4-ethylazepan-1-yl)-3,5-difluorobenzonitrile
CID 78992299
6-fluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]-8-methylquinoline-3-carbonitrile
CID 133397912
3,5-difluoro-4-[(3R)-3-methylpiperazin-1-yl]benzonitrile
CID 104976145
3,5-difluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile
CID 78998796
3,5-difluoro-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile
CID 78949602

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile (CID 133397699) is 3,5-difluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile is CC(O)C1CCCN(c2c(F)cc(C#N)cc2F)C1.
What is the InChIKey of 3,5-difluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile?
The InChIKey is MZEZBWFDCYHQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O/c1-9(19)11-3-2-4-18(8-11)14-12(15)5-10(7-17)6-13(14)16/h5-6,9,11,19H,2-4,8H2,1H3.
What are the key properties of 3,5-difluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile?
3,5-difluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile has a molecular weight of 266.29 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 133397699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).