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

C8H12F2N2 — CID 116991599

IUPAC4-(3,3-difluoropyrrolidin-1-yl)butanenitrile
SMILESN#CCCCN1CCC(F)(F)C1
InChIInChI=1S/C8H12F2N2/c9-8(10)3-6-12(7-8)5-2-1-4-11/h1-3,5-7H2
InChIKeyKLDJJMCTSDXIOH-UHFFFAOYSA-N
MW174.19 g/mol
LogP1.63
Rot. Bonds3

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

4-(3,3-difluoropyrrolidin-1-yl)butanenitrile (PubChem CID 116991599) has the molecular formula C8H12F2N2 and a molecular weight of 174.19 g/mol. Its IUPAC name is 4-(3,3-difluoropyrrolidin-1-yl)butanenitrile.

Molecular Properties

Compound Name4-(3,3-difluoropyrrolidin-1-yl)butanenitrile
PubChem CID116991599
Molecular FormulaC8H12F2N2
Molecular Weight174.19 g/mol
Exact Mass174.10
IUPAC Name4-(3,3-difluoropyrrolidin-1-yl)butanenitrile
SMILESN#CCCCN1CCC(F)(F)C1
InChIInChI=1S/C8H12F2N2/c9-8(10)3-6-12(7-8)5-2-1-4-11/h1-3,5-7H2
InChIKeyKLDJJMCTSDXIOH-UHFFFAOYSA-N
XLogP1.63
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.19
LogP ≤ 51.63
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-difluoropyrrolidin-1-yl)butanenitrile?
The IUPAC name of 4-(3,3-difluoropyrrolidin-1-yl)butanenitrile (CID 116991599) is 4-(3,3-difluoropyrrolidin-1-yl)butanenitrile.
What is the SMILES notation for 4-(3,3-difluoropyrrolidin-1-yl)butanenitrile?
The canonical SMILES for 4-(3,3-difluoropyrrolidin-1-yl)butanenitrile is N#CCCCN1CCC(F)(F)C1.
What is the InChIKey of 4-(3,3-difluoropyrrolidin-1-yl)butanenitrile?
The InChIKey is KLDJJMCTSDXIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N2/c9-8(10)3-6-12(7-8)5-2-1-4-11/h1-3,5-7H2.
What are the key properties of 4-(3,3-difluoropyrrolidin-1-yl)butanenitrile?
4-(3,3-difluoropyrrolidin-1-yl)butanenitrile has a molecular weight of 174.19 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoropyrrolidin-1-yl)butanenitrile is sourced from PubChem (CID 116991599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).