2,2-difluorobutanenitrile

C4H5F2N — CID 87152842

IUPAC2,2-difluorobutanenitrile
SMILESCCC(F)(F)C#N
InChIInChI=1S/C4H5F2N/c1-2-4(5,6)3-7/h2H2,1H3
InChIKeyPYNWBHDQARGDHJ-UHFFFAOYSA-N
MW105.09 g/mol
LogP1.56
Rot. Bonds1

About 2,2-difluorobutanenitrile

2,2-difluorobutanenitrile (PubChem CID 87152842) has the molecular formula C4H5F2N and a molecular weight of 105.09 g/mol. Its IUPAC name is 2,2-difluorobutanenitrile.

Molecular Properties

Compound Name2,2-difluorobutanenitrile
PubChem CID87152842
Molecular FormulaC4H5F2N
Molecular Weight105.09 g/mol
Exact Mass105.04
IUPAC Name2,2-difluorobutanenitrile
SMILESCCC(F)(F)C#N
InChIInChI=1S/C4H5F2N/c1-2-4(5,6)3-7/h2H2,1H3
InChIKeyPYNWBHDQARGDHJ-UHFFFAOYSA-N
XLogP1.56
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.09
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluorobutanenitrile?
The IUPAC name of 2,2-difluorobutanenitrile (CID 87152842) is 2,2-difluorobutanenitrile.
What is the SMILES notation for 2,2-difluorobutanenitrile?
The canonical SMILES for 2,2-difluorobutanenitrile is CCC(F)(F)C#N.
What is the InChIKey of 2,2-difluorobutanenitrile?
The InChIKey is PYNWBHDQARGDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F2N/c1-2-4(5,6)3-7/h2H2,1H3.
What are the key properties of 2,2-difluorobutanenitrile?
2,2-difluorobutanenitrile has a molecular weight of 105.09 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluorobutanenitrile is sourced from PubChem (CID 87152842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).