4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)benzonitrile

C12H9F6NO — CID 162536204

IUPAC4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)benzonitrile
SMILESCC(Oc1ccc(C#N)cc1)C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C12H9F6NO/c1-7(11(14,15)10(13)12(16,17)18)20-9-4-2-8(6-19)3-5-9/h2-5,7,10H,1H3
InChIKeyCJKYWXWOJOXJTJ-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.86
Rot. Bonds4

About 4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)benzonitrile

4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)benzonitrile (PubChem CID 162536204) has the molecular formula C12H9F6NO and a molecular weight of 297.20 g/mol. Its IUPAC name is 4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)benzonitrile.

Molecular Properties

Compound Name4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)benzonitrile
PubChem CID162536204
Molecular FormulaC12H9F6NO
Molecular Weight297.20 g/mol
Exact Mass297.06
IUPAC Name4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)benzonitrile
SMILESCC(Oc1ccc(C#N)cc1)C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C12H9F6NO/c1-7(11(14,15)10(13)12(16,17)18)20-9-4-2-8(6-19)3-5-9/h2-5,7,10H,1H3
InChIKeyCJKYWXWOJOXJTJ-UHFFFAOYSA-N
XLogP3.86
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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4-[chloro(difluoro)methoxy]benzonitrile
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CID 143097609
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Frequently Asked Questions

What is the IUPAC name of 4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)benzonitrile?
The IUPAC name of 4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)benzonitrile (CID 162536204) is 4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)benzonitrile.
What is the SMILES notation for 4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)benzonitrile?
The canonical SMILES for 4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)benzonitrile is CC(Oc1ccc(C#N)cc1)C(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)benzonitrile?
The InChIKey is CJKYWXWOJOXJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F6NO/c1-7(11(14,15)10(13)12(16,17)18)20-9-4-2-8(6-19)3-5-9/h2-5,7,10H,1H3.
What are the key properties of 4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)benzonitrile?
4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)benzonitrile has a molecular weight of 297.20 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)benzonitrile is sourced from PubChem (CID 162536204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).