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

C12H6F9NO — CID 127049376

IUPAC4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methyl-2-(trifluoromethyl)benzonitrile
SMILESCc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C12H6F9NO/c1-5-7(9(23,11(16,17)18)12(19,20)21)3-2-6(4-22)8(5)10(13,14)15/h2-3,23H,1H3
InChIKeyJKQWXQJQOWSJLP-UHFFFAOYSA-N
MW351.17 g/mol
LogP4.20
Rot. Bonds1

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

4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methyl-2-(trifluoromethyl)benzonitrile (PubChem CID 127049376) has the molecular formula C12H6F9NO and a molecular weight of 351.17 g/mol. Its IUPAC name is 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methyl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methyl-2-(trifluoromethyl)benzonitrile
PubChem CID127049376
Molecular FormulaC12H6F9NO
Molecular Weight351.17 g/mol
Exact Mass351.03
IUPAC Name4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methyl-2-(trifluoromethyl)benzonitrile
SMILESCc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C12H6F9NO/c1-5-7(9(23,11(16,17)18)12(19,20)21)3-2-6(4-22)8(5)10(13,14)15/h2-3,23H,1H3
InChIKeyJKQWXQJQOWSJLP-UHFFFAOYSA-N
XLogP4.20
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.17
LogP ≤ 54.20
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)-3-methyl-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methyl-2-(trifluoromethyl)benzonitrile (CID 127049376) is 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methyl-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methyl-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methyl-2-(trifluoromethyl)benzonitrile is Cc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc(C#N)c1C(F)(F)F.
What is the InChIKey of 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methyl-2-(trifluoromethyl)benzonitrile?
The InChIKey is JKQWXQJQOWSJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F9NO/c1-5-7(9(23,11(16,17)18)12(19,20)21)3-2-6(4-22)8(5)10(13,14)15/h2-3,23H,1H3.
What are the key properties of 4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methyl-2-(trifluoromethyl)benzonitrile?
4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methyl-2-(trifluoromethyl)benzonitrile has a molecular weight of 351.17 g/mol, XLogP of 4.20, 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)-3-methyl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 127049376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).