4,4,4-trifluoro-3-methylbutanenitrile

C5H6F3N — CID 83681754

IUPAC4,4,4-trifluoro-3-methylbutanenitrile
SMILESCC(CC#N)C(F)(F)F
InChIInChI=1S/C5H6F3N/c1-4(2-3-9)5(6,7)8/h4H,2H2,1H3
InChIKeyOOBDXEOCTPSMHN-UHFFFAOYSA-N
MW137.10 g/mol
LogP2.10
Rot. Bonds1

About 4,4,4-trifluoro-3-methylbutanenitrile

4,4,4-trifluoro-3-methylbutanenitrile (PubChem CID 83681754) has the molecular formula C5H6F3N and a molecular weight of 137.10 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-methylbutanenitrile.

Molecular Properties

Compound Name4,4,4-trifluoro-3-methylbutanenitrile
PubChem CID83681754
Molecular FormulaC5H6F3N
Molecular Weight137.10 g/mol
Exact Mass137.05
IUPAC Name4,4,4-trifluoro-3-methylbutanenitrile
SMILESCC(CC#N)C(F)(F)F
InChIInChI=1S/C5H6F3N/c1-4(2-3-9)5(6,7)8/h4H,2H2,1H3
InChIKeyOOBDXEOCTPSMHN-UHFFFAOYSA-N
XLogP2.10
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.10
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-methylbutanenitrile?
The IUPAC name of 4,4,4-trifluoro-3-methylbutanenitrile (CID 83681754) is 4,4,4-trifluoro-3-methylbutanenitrile.
What is the SMILES notation for 4,4,4-trifluoro-3-methylbutanenitrile?
The canonical SMILES for 4,4,4-trifluoro-3-methylbutanenitrile is CC(CC#N)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-methylbutanenitrile?
The InChIKey is OOBDXEOCTPSMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F3N/c1-4(2-3-9)5(6,7)8/h4H,2H2,1H3.
What are the key properties of 4,4,4-trifluoro-3-methylbutanenitrile?
4,4,4-trifluoro-3-methylbutanenitrile has a molecular weight of 137.10 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-methylbutanenitrile is sourced from PubChem (CID 83681754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).