2-(3,3-difluoropyrrolidin-1-yl)acetonitrile

C6H8F2N2 — CID 116991597

IUPAC2-(3,3-difluoropyrrolidin-1-yl)acetonitrile
SMILESN#CCN1CCC(F)(F)C1
InChIInChI=1S/C6H8F2N2/c7-6(8)1-3-10(5-6)4-2-9/h1,3-5H2
InChIKeyCAKSPAPNRQMKRO-UHFFFAOYSA-N
MW146.14 g/mol
LogP0.85
Rot. Bonds1

About 2-(3,3-difluoropyrrolidin-1-yl)acetonitrile

2-(3,3-difluoropyrrolidin-1-yl)acetonitrile (PubChem CID 116991597) has the molecular formula C6H8F2N2 and a molecular weight of 146.14 g/mol. Its IUPAC name is 2-(3,3-difluoropyrrolidin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(3,3-difluoropyrrolidin-1-yl)acetonitrile
PubChem CID116991597
Molecular FormulaC6H8F2N2
Molecular Weight146.14 g/mol
Exact Mass146.07
IUPAC Name2-(3,3-difluoropyrrolidin-1-yl)acetonitrile
SMILESN#CCN1CCC(F)(F)C1
InChIInChI=1S/C6H8F2N2/c7-6(8)1-3-10(5-6)4-2-9/h1,3-5H2
InChIKeyCAKSPAPNRQMKRO-UHFFFAOYSA-N
XLogP0.85
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)acetonitrile?
The IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)acetonitrile (CID 116991597) is 2-(3,3-difluoropyrrolidin-1-yl)acetonitrile.
What is the SMILES notation for 2-(3,3-difluoropyrrolidin-1-yl)acetonitrile?
The canonical SMILES for 2-(3,3-difluoropyrrolidin-1-yl)acetonitrile is N#CCN1CCC(F)(F)C1.
What is the InChIKey of 2-(3,3-difluoropyrrolidin-1-yl)acetonitrile?
The InChIKey is CAKSPAPNRQMKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2N2/c7-6(8)1-3-10(5-6)4-2-9/h1,3-5H2.
What are the key properties of 2-(3,3-difluoropyrrolidin-1-yl)acetonitrile?
2-(3,3-difluoropyrrolidin-1-yl)acetonitrile has a molecular weight of 146.14 g/mol, XLogP of 0.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropyrrolidin-1-yl)acetonitrile is sourced from PubChem (CID 116991597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).