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

C9H14F3NO — CID 103368312

IUPAC3,3,3-trifluoro-2-(2-methylbutan-2-yloxymethyl)propanenitrile
SMILESCCC(C)(C)OCC(C#N)C(F)(F)F
InChIInChI=1S/C9H14F3NO/c1-4-8(2,3)14-6-7(5-13)9(10,11)12/h7H,4,6H2,1-3H3
InChIKeyOBWKGWCORUGIMJ-UHFFFAOYSA-N
MW209.21 g/mol
LogP2.89
Rot. Bonds4

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

3,3,3-trifluoro-2-(2-methylbutan-2-yloxymethyl)propanenitrile (PubChem CID 103368312) has the molecular formula C9H14F3NO and a molecular weight of 209.21 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(2-methylbutan-2-yloxymethyl)propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(2-methylbutan-2-yloxymethyl)propanenitrile
PubChem CID103368312
Molecular FormulaC9H14F3NO
Molecular Weight209.21 g/mol
Exact Mass209.10
IUPAC Name3,3,3-trifluoro-2-(2-methylbutan-2-yloxymethyl)propanenitrile
SMILESCCC(C)(C)OCC(C#N)C(F)(F)F
InChIInChI=1S/C9H14F3NO/c1-4-8(2,3)14-6-7(5-13)9(10,11)12/h7H,4,6H2,1-3H3
InChIKeyOBWKGWCORUGIMJ-UHFFFAOYSA-N
XLogP2.89
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 52.89
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-(2-methylbutan-2-yloxymethyl)propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-(2-methylbutan-2-yloxymethyl)propanenitrile (CID 103368312) is 3,3,3-trifluoro-2-(2-methylbutan-2-yloxymethyl)propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-(2-methylbutan-2-yloxymethyl)propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-(2-methylbutan-2-yloxymethyl)propanenitrile is CCC(C)(C)OCC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(2-methylbutan-2-yloxymethyl)propanenitrile?
The InChIKey is OBWKGWCORUGIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO/c1-4-8(2,3)14-6-7(5-13)9(10,11)12/h7H,4,6H2,1-3H3.
What are the key properties of 3,3,3-trifluoro-2-(2-methylbutan-2-yloxymethyl)propanenitrile?
3,3,3-trifluoro-2-(2-methylbutan-2-yloxymethyl)propanenitrile has a molecular weight of 209.21 g/mol, XLogP of 2.89, 4 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-(2-methylbutan-2-yloxymethyl)propanenitrile is sourced from PubChem (CID 103368312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).