3-methyl-4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)-2-(trifluoromethyl)benzonitrile

C14H13F6NO — CID 127049374

IUPAC3-methyl-4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)-2-(trifluoromethyl)benzonitrile
SMILESCc1c(C(C)(C)C(O)C(F)(F)F)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C14H13F6NO/c1-7-9(12(2,3)11(22)14(18,19)20)5-4-8(6-21)10(7)13(15,16)17/h4-5,11,22H,1-3H3
InChIKeyRGDQOWOXOPKOJU-UHFFFAOYSA-N
MW325.25 g/mol
LogP4.09
Rot. Bonds2

About 3-methyl-4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)-2-(trifluoromethyl)benzonitrile

3-methyl-4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 127049374) has the molecular formula C14H13F6NO and a molecular weight of 325.25 g/mol. Its IUPAC name is 3-methyl-4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-methyl-4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID127049374
Molecular FormulaC14H13F6NO
Molecular Weight325.25 g/mol
Exact Mass325.09
IUPAC Name3-methyl-4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)-2-(trifluoromethyl)benzonitrile
SMILESCc1c(C(C)(C)C(O)C(F)(F)F)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C14H13F6NO/c1-7-9(12(2,3)11(22)14(18,19)20)5-4-8(6-21)10(7)13(15,16)17/h4-5,11,22H,1-3H3
InChIKeyRGDQOWOXOPKOJU-UHFFFAOYSA-N
XLogP4.09
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

PF-998425
CID 25093231
4-(2-Hydroxycyclohexyl)-2-(trifluoromethyl)benzonitrile
CID 25093229
3-Methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)-2-(trifluoromethyl)benzonitrile
CID 127049715
4-(1-Cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-3-methyl-2-(trifluoromethyl)benzonitrile
CID 127049716
4-(1-Cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)-3-methyl-2-(trifluoromethyl)benzonitrile
CID 127049717
4-((1S,2S)-2-hydroxycyclohexyl)-2-(trifluoromethyl)benzonitrile
CID 25093230
4-(1,1,1-Trifluoro-2-hydroxy-3-methylbutan-2-yl)-2-(trifluoromethyl)benzonitrile
CID 127048374
4-(1,1,1-Trifluoro-2-hydroxy-3-methylbut-3-en-2-yl)-2-(trifluoromethyl)benzonitrile
CID 127048378
4-[(E)-1,1,1-trifluoro-2-hydroxy-3-methylpent-3-en-2-yl]-2-(trifluoromethyl)benzonitrile
CID 127048379
2,3-Dimethyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile
CID 127048381
4-(1,1,1-Trifluoro-2-hydroxybut-3-en-2-yl)-2-(trifluoromethyl)benzonitrile
CID 127049032
3-Methyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-(trifluoromethyl)benzonitrile
CID 127049375

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-methyl-4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)-2-(trifluoromethyl)benzonitrile (CID 127049374) is 3-methyl-4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-methyl-4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-methyl-4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)-2-(trifluoromethyl)benzonitrile is Cc1c(C(C)(C)C(O)C(F)(F)F)ccc(C#N)c1C(F)(F)F.
What is the InChIKey of 3-methyl-4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is RGDQOWOXOPKOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F6NO/c1-7-9(12(2,3)11(22)14(18,19)20)5-4-8(6-21)10(7)13(15,16)17/h4-5,11,22H,1-3H3.
What are the key properties of 3-methyl-4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)-2-(trifluoromethyl)benzonitrile?
3-methyl-4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 325.25 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 127049374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).