4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)-3-methyl-2-(trifluoromethyl)benzonitrile

C15H13F6NO — CID 127049717

IUPAC4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)-3-methyl-2-(trifluoromethyl)benzonitrile
SMILESCc1c(C(O)(C2CCC2)C(F)(F)F)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C15H13F6NO/c1-8-11(6-5-9(7-22)12(8)14(16,17)18)13(23,15(19,20)21)10-3-2-4-10/h5-6,10,23H,2-4H2,1H3
InChIKeyFLKGCAFFTSCJKE-UHFFFAOYSA-N
MW337.26 g/mol
LogP4.44
Rot. Bonds2

About 4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)-3-methyl-2-(trifluoromethyl)benzonitrile

4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)-3-methyl-2-(trifluoromethyl)benzonitrile (PubChem CID 127049717) has the molecular formula C15H13F6NO and a molecular weight of 337.26 g/mol. Its IUPAC name is 4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)-3-methyl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)-3-methyl-2-(trifluoromethyl)benzonitrile
PubChem CID127049717
Molecular FormulaC15H13F6NO
Molecular Weight337.26 g/mol
Exact Mass337.09
IUPAC Name4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)-3-methyl-2-(trifluoromethyl)benzonitrile
SMILESCc1c(C(O)(C2CCC2)C(F)(F)F)ccc(C#N)c1C(F)(F)F
InChIInChI=1S/C15H13F6NO/c1-8-11(6-5-9(7-22)12(8)14(16,17)18)13(23,15(19,20)21)10-3-2-4-10/h5-6,10,23H,2-4H2,1H3
InChIKeyFLKGCAFFTSCJKE-UHFFFAOYSA-N
XLogP4.44
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1-Cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile
CID 127048376
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
2-Chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile
CID 127051248
4-(2-Hydroxypropan-2-yl)benzonitrile
CID 589557
4-(1,1,1-Trifluoro-2-hydroxy-3-methylbutan-2-yl)-2-(trifluoromethyl)benzonitrile
CID 127048374
4-(1-Cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)-2-(trifluoromethyl)benzonitrile
CID 127048377
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-Cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-2,3-dimethylbenzonitrile
CID 127048724
4-(1,1,1-Trifluoro-2-hydroxybut-3-en-2-yl)-2-(trifluoromethyl)benzonitrile
CID 127049032

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)-3-methyl-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)-3-methyl-2-(trifluoromethyl)benzonitrile (CID 127049717) is 4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)-3-methyl-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)-3-methyl-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)-3-methyl-2-(trifluoromethyl)benzonitrile is Cc1c(C(O)(C2CCC2)C(F)(F)F)ccc(C#N)c1C(F)(F)F.
What is the InChIKey of 4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)-3-methyl-2-(trifluoromethyl)benzonitrile?
The InChIKey is FLKGCAFFTSCJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F6NO/c1-8-11(6-5-9(7-22)12(8)14(16,17)18)13(23,15(19,20)21)10-3-2-4-10/h5-6,10,23H,2-4H2,1H3.
What are the key properties of 4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)-3-methyl-2-(trifluoromethyl)benzonitrile?
4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)-3-methyl-2-(trifluoromethyl)benzonitrile has a molecular weight of 337.26 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)-3-methyl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 127049717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).