4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile

C11H4F9NO — CID 127049718

IUPAC4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C11H4F9NO/c12-9(13,14)7-3-6(2-1-5(7)4-21)8(22,10(15,16)17)11(18,19)20/h1-3,22H
InChIKeyZHPARMBRLANIFS-UHFFFAOYSA-N
MW337.14 g/mol
LogP3.89
Rot. Bonds1

About 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile

4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 127049718) has the molecular formula C11H4F9NO and a molecular weight of 337.14 g/mol. Its IUPAC name is 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID127049718
Molecular FormulaC11H4F9NO
Molecular Weight337.14 g/mol
Exact Mass337.01
IUPAC Name4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C11H4F9NO/c12-9(13,14)7-3-6(2-1-5(7)4-21)8(22,10(15,16)17)11(18,19)20/h1-3,22H
InChIKeyZHPARMBRLANIFS-UHFFFAOYSA-N
XLogP3.89
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.14
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile (CID 127049718) is 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is ZHPARMBRLANIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F9NO/c12-9(13,14)7-3-6(2-1-5(7)4-21)8(22,10(15,16)17)11(18,19)20/h1-3,22H.
What are the key properties of 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile?
4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 337.14 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 127049718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).