3,3,3-trifluoro-2-(propan-2-yloxymethyl)propanenitrile

C7H10F3NO — CID 103368279

IUPAC3,3,3-trifluoro-2-(propan-2-yloxymethyl)propanenitrile
SMILESCC(C)OCC(C#N)C(F)(F)F
InChIInChI=1S/C7H10F3NO/c1-5(2)12-4-6(3-11)7(8,9)10/h5-6H,4H2,1-2H3
InChIKeyBOQSXUZXTWNPKY-UHFFFAOYSA-N
MW181.16 g/mol
LogP2.11
Rot. Bonds3

About 3,3,3-trifluoro-2-(propan-2-yloxymethyl)propanenitrile

3,3,3-trifluoro-2-(propan-2-yloxymethyl)propanenitrile (PubChem CID 103368279) has the molecular formula C7H10F3NO and a molecular weight of 181.16 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(propan-2-yloxymethyl)propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(propan-2-yloxymethyl)propanenitrile
PubChem CID103368279
Molecular FormulaC7H10F3NO
Molecular Weight181.16 g/mol
Exact Mass181.07
IUPAC Name3,3,3-trifluoro-2-(propan-2-yloxymethyl)propanenitrile
SMILESCC(C)OCC(C#N)C(F)(F)F
InChIInChI=1S/C7H10F3NO/c1-5(2)12-4-6(3-11)7(8,9)10/h5-6H,4H2,1-2H3
InChIKeyBOQSXUZXTWNPKY-UHFFFAOYSA-N
XLogP2.11
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.16
LogP ≤ 52.11
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-(propan-2-yloxymethyl)propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-(propan-2-yloxymethyl)propanenitrile (CID 103368279) is 3,3,3-trifluoro-2-(propan-2-yloxymethyl)propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-(propan-2-yloxymethyl)propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-(propan-2-yloxymethyl)propanenitrile is CC(C)OCC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(propan-2-yloxymethyl)propanenitrile?
The InChIKey is BOQSXUZXTWNPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO/c1-5(2)12-4-6(3-11)7(8,9)10/h5-6H,4H2,1-2H3.
What are the key properties of 3,3,3-trifluoro-2-(propan-2-yloxymethyl)propanenitrile?
3,3,3-trifluoro-2-(propan-2-yloxymethyl)propanenitrile has a molecular weight of 181.16 g/mol, XLogP of 2.11, 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-(propan-2-yloxymethyl)propanenitrile is sourced from PubChem (CID 103368279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).