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

C12H9F6NO — CID 127049375

IUPAC3-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile
SMILESCc1c(C(C)(O)C(F)(F)F)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C12H9F6NO/c1-6-8(10(2,20)12(16,17)18)4-3-7(5-19)9(6)11(13,14)15/h3-4,20H,1-2H3
InChIKeyRPRIQIQXZRSMBO-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.66
Rot. Bonds1

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

3-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 127049375) has the molecular formula C12H9F6NO and a molecular weight of 297.20 g/mol. Its IUPAC name is 3-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID127049375
Molecular FormulaC12H9F6NO
Molecular Weight297.20 g/mol
Exact Mass297.06
IUPAC Name3-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile
SMILESCc1c(C(C)(O)C(F)(F)F)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C12H9F6NO/c1-6-8(10(2,20)12(16,17)18)4-3-7(5-19)9(6)11(13,14)15/h3-4,20H,1-2H3
InChIKeyRPRIQIQXZRSMBO-UHFFFAOYSA-N
XLogP3.66
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile (CID 127049375) is 3-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile is Cc1c(C(C)(O)C(F)(F)F)ccc(C#N)c1C(F)(F)F.
What is the InChIKey of 3-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is RPRIQIQXZRSMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F6NO/c1-6-8(10(2,20)12(16,17)18)4-3-7(5-19)9(6)11(13,14)15/h3-4,20H,1-2H3.
What are the key properties of 3-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile?
3-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 297.20 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 127049375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).