3,3,3-trifluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)propanenitrile

C7H7F6NO — CID 103368417

IUPAC3,3,3-trifluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)propanenitrile
SMILESCC(OCC(C#N)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H7F6NO/c1-4(6(8,9)10)15-3-5(2-14)7(11,12)13/h4-5H,3H2,1H3
InChIKeyVOPILPPESDJZRK-UHFFFAOYSA-N
MW235.13 g/mol
LogP2.66
Rot. Bonds3

About 3,3,3-trifluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)propanenitrile

3,3,3-trifluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)propanenitrile (PubChem CID 103368417) has the molecular formula C7H7F6NO and a molecular weight of 235.13 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)propanenitrile
PubChem CID103368417
Molecular FormulaC7H7F6NO
Molecular Weight235.13 g/mol
Exact Mass235.04
IUPAC Name3,3,3-trifluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)propanenitrile
SMILESCC(OCC(C#N)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H7F6NO/c1-4(6(8,9)10)15-3-5(2-14)7(11,12)13/h4-5H,3H2,1H3
InChIKeyVOPILPPESDJZRK-UHFFFAOYSA-N
XLogP2.66
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.13
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)propanenitrile (CID 103368417) is 3,3,3-trifluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)propanenitrile is CC(OCC(C#N)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)propanenitrile?
The InChIKey is VOPILPPESDJZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F6NO/c1-4(6(8,9)10)15-3-5(2-14)7(11,12)13/h4-5H,3H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)propanenitrile?
3,3,3-trifluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)propanenitrile has a molecular weight of 235.13 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(1,1,1-trifluoropropan-2-yloxymethyl)propanenitrile is sourced from PubChem (CID 103368417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).