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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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).