2-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]acetonitrile

C8H12F2N2 — CID 84654851

IUPAC2-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]acetonitrile
SMILESN#CCC1CCN(CC(F)F)C1
InChIInChI=1S/C8H12F2N2/c9-8(10)6-12-4-2-7(5-12)1-3-11/h7-8H,1-2,4-6H2
InChIKeyRJLUNJVIAZJRSQ-UHFFFAOYSA-N
MW174.19 g/mol
LogP1.49
Rot. Bonds3

About 2-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]acetonitrile

2-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]acetonitrile (PubChem CID 84654851) has the molecular formula C8H12F2N2 and a molecular weight of 174.19 g/mol. Its IUPAC name is 2-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]acetonitrile
PubChem CID84654851
Molecular FormulaC8H12F2N2
Molecular Weight174.19 g/mol
Exact Mass174.10
IUPAC Name2-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]acetonitrile
SMILESN#CCC1CCN(CC(F)F)C1
InChIInChI=1S/C8H12F2N2/c9-8(10)6-12-4-2-7(5-12)1-3-11/h7-8H,1-2,4-6H2
InChIKeyRJLUNJVIAZJRSQ-UHFFFAOYSA-N
XLogP1.49
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 ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]acetonitrile (CID 84654851) is 2-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]acetonitrile is N#CCC1CCN(CC(F)F)C1.
What is the InChIKey of 2-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]acetonitrile?
The InChIKey is RJLUNJVIAZJRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N2/c9-8(10)6-12-4-2-7(5-12)1-3-11/h7-8H,1-2,4-6H2.
What are the key properties of 2-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]acetonitrile?
2-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]acetonitrile has a molecular weight of 174.19 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]acetonitrile is sourced from PubChem (CID 84654851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).