4,4-difluorobutanenitrile

C4H5F2N — CID 87797285

IUPAC4,4-difluorobutanenitrile
SMILESN#CCCC(F)F
InChIInChI=1S/C4H5F2N/c5-4(6)2-1-3-7/h4H,1-2H2
InChIKeyQIOOJGNMMJIJJJ-UHFFFAOYSA-N
MW105.09 g/mol
LogP1.56
Rot. Bonds2

About 4,4-difluorobutanenitrile

4,4-difluorobutanenitrile (PubChem CID 87797285) has the molecular formula C4H5F2N and a molecular weight of 105.09 g/mol. Its IUPAC name is 4,4-difluorobutanenitrile.

Molecular Properties

Compound Name4,4-difluorobutanenitrile
PubChem CID87797285
Molecular FormulaC4H5F2N
Molecular Weight105.09 g/mol
Exact Mass105.04
IUPAC Name4,4-difluorobutanenitrile
SMILESN#CCCC(F)F
InChIInChI=1S/C4H5F2N/c5-4(6)2-1-3-7/h4H,1-2H2
InChIKeyQIOOJGNMMJIJJJ-UHFFFAOYSA-N
XLogP1.56
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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 4,4-difluorobutanenitrile?
The IUPAC name of 4,4-difluorobutanenitrile (CID 87797285) is 4,4-difluorobutanenitrile.
What is the SMILES notation for 4,4-difluorobutanenitrile?
The canonical SMILES for 4,4-difluorobutanenitrile is N#CCCC(F)F.
What is the InChIKey of 4,4-difluorobutanenitrile?
The InChIKey is QIOOJGNMMJIJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F2N/c5-4(6)2-1-3-7/h4H,1-2H2.
What are the key properties of 4,4-difluorobutanenitrile?
4,4-difluorobutanenitrile has a molecular weight of 105.09 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluorobutanenitrile is sourced from PubChem (CID 87797285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).