4-(3,3-difluoropiperidin-1-yl)butanenitrile

C9H14F2N2 — CID 116991349

IUPAC4-(3,3-difluoropiperidin-1-yl)butanenitrile
SMILESN#CCCCN1CCCC(F)(F)C1
InChIInChI=1S/C9H14F2N2/c10-9(11)4-3-7-13(8-9)6-2-1-5-12/h1-4,6-8H2
InChIKeyKFOHHWTXOZHEOU-UHFFFAOYSA-N
MW188.22 g/mol
LogP2.02
Rot. Bonds3

About 4-(3,3-difluoropiperidin-1-yl)butanenitrile

4-(3,3-difluoropiperidin-1-yl)butanenitrile (PubChem CID 116991349) has the molecular formula C9H14F2N2 and a molecular weight of 188.22 g/mol. Its IUPAC name is 4-(3,3-difluoropiperidin-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(3,3-difluoropiperidin-1-yl)butanenitrile
PubChem CID116991349
Molecular FormulaC9H14F2N2
Molecular Weight188.22 g/mol
Exact Mass188.11
IUPAC Name4-(3,3-difluoropiperidin-1-yl)butanenitrile
SMILESN#CCCCN1CCCC(F)(F)C1
InChIInChI=1S/C9H14F2N2/c10-9(11)4-3-7-13(8-9)6-2-1-5-12/h1-4,6-8H2
InChIKeyKFOHHWTXOZHEOU-UHFFFAOYSA-N
XLogP2.02
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoropiperidin-1-yl)butanenitrile?
The IUPAC name of 4-(3,3-difluoropiperidin-1-yl)butanenitrile (CID 116991349) is 4-(3,3-difluoropiperidin-1-yl)butanenitrile.
What is the SMILES notation for 4-(3,3-difluoropiperidin-1-yl)butanenitrile?
The canonical SMILES for 4-(3,3-difluoropiperidin-1-yl)butanenitrile is N#CCCCN1CCCC(F)(F)C1.
What is the InChIKey of 4-(3,3-difluoropiperidin-1-yl)butanenitrile?
The InChIKey is KFOHHWTXOZHEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2/c10-9(11)4-3-7-13(8-9)6-2-1-5-12/h1-4,6-8H2.
What are the key properties of 4-(3,3-difluoropiperidin-1-yl)butanenitrile?
4-(3,3-difluoropiperidin-1-yl)butanenitrile has a molecular weight of 188.22 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoropiperidin-1-yl)butanenitrile is sourced from PubChem (CID 116991349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).