3-(3,3-difluoropyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile

C9H12F2N2O — CID 116991738

IUPAC3-(3,3-difluoropyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile
SMILESCC(C)(C#N)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C9H12F2N2O/c1-8(2,5-12)7(14)13-4-3-9(10,11)6-13/h3-4,6H2,1-2H3
InChIKeyIPZFANMCNTZQJK-UHFFFAOYSA-N
MW202.20 g/mol
LogP1.40
Rot. Bonds1

About 3-(3,3-difluoropyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile

3-(3,3-difluoropyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile (PubChem CID 116991738) has the molecular formula C9H12F2N2O and a molecular weight of 202.20 g/mol. Its IUPAC name is 3-(3,3-difluoropyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3,3-difluoropyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile
PubChem CID116991738
Molecular FormulaC9H12F2N2O
Molecular Weight202.20 g/mol
Exact Mass202.09
IUPAC Name3-(3,3-difluoropyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile
SMILESCC(C)(C#N)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C9H12F2N2O/c1-8(2,5-12)7(14)13-4-3-9(10,11)6-13/h3-4,6H2,1-2H3
InChIKeyIPZFANMCNTZQJK-UHFFFAOYSA-N
XLogP1.40
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.20
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoropyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile?
The IUPAC name of 3-(3,3-difluoropyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile (CID 116991738) is 3-(3,3-difluoropyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile.
What is the SMILES notation for 3-(3,3-difluoropyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile?
The canonical SMILES for 3-(3,3-difluoropyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile is CC(C)(C#N)C(=O)N1CCC(F)(F)C1.
What is the InChIKey of 3-(3,3-difluoropyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile?
The InChIKey is IPZFANMCNTZQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N2O/c1-8(2,5-12)7(14)13-4-3-9(10,11)6-13/h3-4,6H2,1-2H3.
What are the key properties of 3-(3,3-difluoropyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile?
3-(3,3-difluoropyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile has a molecular weight of 202.20 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluoropyrrolidin-1-yl)-2,2-dimethyl-3-oxopropanenitrile is sourced from PubChem (CID 116991738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).