3,5-difluoro-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile

C16H19F2N3 — CID 78949602

IUPAC3,5-difluoro-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile
SMILESN#Cc1cc(F)c(N2CCC(N3CCCCC3)C2)c(F)c1
InChIInChI=1S/C16H19F2N3/c17-14-8-12(10-19)9-15(18)16(14)21-7-4-13(11-21)20-5-2-1-3-6-20/h8-9,13H,1-7,11H2
InChIKeyIOYFUEUJJLFZGM-UHFFFAOYSA-N
MW291.34 g/mol
LogP2.90
Rot. Bonds2

About 3,5-difluoro-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile

3,5-difluoro-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile (PubChem CID 78949602) has the molecular formula C16H19F2N3 and a molecular weight of 291.34 g/mol. Its IUPAC name is 3,5-difluoro-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile
PubChem CID78949602
Molecular FormulaC16H19F2N3
Molecular Weight291.34 g/mol
Exact Mass291.15
IUPAC Name3,5-difluoro-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile
SMILESN#Cc1cc(F)c(N2CCC(N3CCCCC3)C2)c(F)c1
InChIInChI=1S/C16H19F2N3/c17-14-8-12(10-19)9-15(18)16(14)21-7-4-13(11-21)20-5-2-1-3-6-20/h8-9,13H,1-7,11H2
InChIKeyIOYFUEUJJLFZGM-UHFFFAOYSA-N
XLogP2.90
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(9aR)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3,5-difluorobenzonitrile
CID 95622926
1-[4-(bromomethyl)-2,6-difluorophenyl]-3-pyrrolidin-1-ylpyrrolidine
CID 107083312
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-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorobenzonitrile
CID 78955458
3,5-difluoro-4-(4-formylpiperidin-1-yl)benzonitrile
CID 81285282
3,5-difluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzonitrile
CID 78998796
3,5-difluoro-4-[(3R)-3-methylpiperazin-1-yl]benzonitrile
CID 104976145
4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3,5-difluoroaniline
CID 68696444
3,5-difluoro-4-[3-(1-hydroxyethyl)piperidin-1-yl]benzonitrile
CID 133397699
2-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile
CID 63512012
2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-4-carbonitrile
CID 61242795

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile?
The IUPAC name of 3,5-difluoro-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile (CID 78949602) is 3,5-difluoro-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 3,5-difluoro-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile is N#Cc1cc(F)c(N2CCC(N3CCCCC3)C2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile?
The InChIKey is IOYFUEUJJLFZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3/c17-14-8-12(10-19)9-15(18)16(14)21-7-4-13(11-21)20-5-2-1-3-6-20/h8-9,13H,1-7,11H2.
What are the key properties of 3,5-difluoro-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile?
3,5-difluoro-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile has a molecular weight of 291.34 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 78949602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).