3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]benzonitrile

C12H9F6NO — CID 144882319

IUPAC3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]benzonitrile
SMILESCC(OCc1cccc(C#N)c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H9F6NO/c1-10(11(13,14)15,12(16,17)18)20-7-9-4-2-3-8(5-9)6-19/h2-5H,7H2,1H3
InChIKeyGPENHOAVBJVIKB-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.96
Rot. Bonds3

About 3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]benzonitrile

3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]benzonitrile (PubChem CID 144882319) has the molecular formula C12H9F6NO and a molecular weight of 297.20 g/mol. Its IUPAC name is 3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]benzonitrile
PubChem CID144882319
Molecular FormulaC12H9F6NO
Molecular Weight297.20 g/mol
Exact Mass297.06
IUPAC Name3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]benzonitrile
SMILESCC(OCc1cccc(C#N)c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H9F6NO/c1-10(11(13,14)15,12(16,17)18)20-7-9-4-2-3-8(5-9)6-19/h2-5H,7H2,1H3
InChIKeyGPENHOAVBJVIKB-UHFFFAOYSA-N
XLogP3.96
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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3-[(3,5-ditert-butyl-4-hydroxyphenoxy)methyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]benzonitrile?
The IUPAC name of 3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]benzonitrile (CID 144882319) is 3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]benzonitrile.
What is the SMILES notation for 3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]benzonitrile?
The canonical SMILES for 3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]benzonitrile is CC(OCc1cccc(C#N)c1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]benzonitrile?
The InChIKey is GPENHOAVBJVIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F6NO/c1-10(11(13,14)15,12(16,17)18)20-7-9-4-2-3-8(5-9)6-19/h2-5H,7H2,1H3.
What are the key properties of 3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]benzonitrile?
3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]benzonitrile has a molecular weight of 297.20 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]benzonitrile is sourced from PubChem (CID 144882319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).