4,4,4-trifluorobutanenitrile

C4H4F3N — CID 543096

IUPAC4,4,4-trifluorobutanenitrile
SMILESN#CCCC(F)(F)F
InChIInChI=1S/C4H4F3N/c5-4(6,7)2-1-3-8/h1-2H2
InChIKeyLDONGICLORXRIB-UHFFFAOYSA-N
MW123.08 g/mol
LogP1.85
Rot. Bonds1

About 4,4,4-trifluorobutanenitrile

4,4,4-trifluorobutanenitrile (PubChem CID 543096) has the molecular formula C4H4F3N and a molecular weight of 123.08 g/mol. Its IUPAC name is 4,4,4-trifluorobutanenitrile.

Molecular Properties

Compound Name4,4,4-trifluorobutanenitrile
PubChem CID543096
Molecular FormulaC4H4F3N
Molecular Weight123.08 g/mol
Exact Mass123.03
IUPAC Name4,4,4-trifluorobutanenitrile
SMILESN#CCCC(F)(F)F
InChIInChI=1S/C4H4F3N/c5-4(6,7)2-1-3-8/h1-2H2
InChIKeyLDONGICLORXRIB-UHFFFAOYSA-N
XLogP1.85
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.08
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluorobutanenitrile?
The IUPAC name of 4,4,4-trifluorobutanenitrile (CID 543096) is 4,4,4-trifluorobutanenitrile.
What is the SMILES notation for 4,4,4-trifluorobutanenitrile?
The canonical SMILES for 4,4,4-trifluorobutanenitrile is N#CCCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluorobutanenitrile?
The InChIKey is LDONGICLORXRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F3N/c5-4(6,7)2-1-3-8/h1-2H2.
What are the key properties of 4,4,4-trifluorobutanenitrile?
4,4,4-trifluorobutanenitrile has a molecular weight of 123.08 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluorobutanenitrile is sourced from PubChem (CID 543096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).