6-(3,3-difluoroazetidin-1-yl)hexanenitrile

C9H14F2N2 — CID 125480729

IUPAC6-(3,3-difluoroazetidin-1-yl)hexanenitrile
SMILESN#CCCCCCN1CC(F)(F)C1
InChIInChI=1S/C9H14F2N2/c10-9(11)7-13(8-9)6-4-2-1-3-5-12/h1-4,6-8H2
InChIKeyVOBFBMCKYOGBNZ-UHFFFAOYSA-N
MW188.22 g/mol
LogP2.02
Rot. Bonds5

About 6-(3,3-difluoroazetidin-1-yl)hexanenitrile

6-(3,3-difluoroazetidin-1-yl)hexanenitrile (PubChem CID 125480729) has the molecular formula C9H14F2N2 and a molecular weight of 188.22 g/mol. Its IUPAC name is 6-(3,3-difluoroazetidin-1-yl)hexanenitrile.

Molecular Properties

Compound Name6-(3,3-difluoroazetidin-1-yl)hexanenitrile
PubChem CID125480729
Molecular FormulaC9H14F2N2
Molecular Weight188.22 g/mol
Exact Mass188.11
IUPAC Name6-(3,3-difluoroazetidin-1-yl)hexanenitrile
SMILESN#CCCCCCN1CC(F)(F)C1
InChIInChI=1S/C9H14F2N2/c10-9(11)7-13(8-9)6-4-2-1-3-5-12/h1-4,6-8H2
InChIKeyVOBFBMCKYOGBNZ-UHFFFAOYSA-N
XLogP2.02
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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 6-(3,3-difluoroazetidin-1-yl)hexanenitrile?
The IUPAC name of 6-(3,3-difluoroazetidin-1-yl)hexanenitrile (CID 125480729) is 6-(3,3-difluoroazetidin-1-yl)hexanenitrile.
What is the SMILES notation for 6-(3,3-difluoroazetidin-1-yl)hexanenitrile?
The canonical SMILES for 6-(3,3-difluoroazetidin-1-yl)hexanenitrile is N#CCCCCCN1CC(F)(F)C1.
What is the InChIKey of 6-(3,3-difluoroazetidin-1-yl)hexanenitrile?
The InChIKey is VOBFBMCKYOGBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2/c10-9(11)7-13(8-9)6-4-2-1-3-5-12/h1-4,6-8H2.
What are the key properties of 6-(3,3-difluoroazetidin-1-yl)hexanenitrile?
6-(3,3-difluoroazetidin-1-yl)hexanenitrile has a molecular weight of 188.22 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-difluoroazetidin-1-yl)hexanenitrile is sourced from PubChem (CID 125480729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).