2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxy-3,3-dimethylbutan-2-yl)benzonitrile

C14H15ClF3NO — CID 127051250

IUPAC2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxy-3,3-dimethylbutan-2-yl)benzonitrile
SMILESCc1c(C(O)(C(C)(C)C)C(F)(F)F)ccc(C#N)c1Cl
InChIInChI=1S/C14H15ClF3NO/c1-8-10(6-5-9(7-19)11(8)15)13(20,12(2,3)4)14(16,17)18/h5-6,20H,1-4H3
InChIKeyXHZIRNWTNRDWDI-UHFFFAOYSA-N
MW305.73 g/mol
LogP4.32
Rot. Bonds1

About 2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxy-3,3-dimethylbutan-2-yl)benzonitrile

2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxy-3,3-dimethylbutan-2-yl)benzonitrile (PubChem CID 127051250) has the molecular formula C14H15ClF3NO and a molecular weight of 305.73 g/mol. Its IUPAC name is 2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxy-3,3-dimethylbutan-2-yl)benzonitrile.

Molecular Properties

Compound Name2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxy-3,3-dimethylbutan-2-yl)benzonitrile
PubChem CID127051250
Molecular FormulaC14H15ClF3NO
Molecular Weight305.73 g/mol
Exact Mass305.08
IUPAC Name2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxy-3,3-dimethylbutan-2-yl)benzonitrile
SMILESCc1c(C(O)(C(C)(C)C)C(F)(F)F)ccc(C#N)c1Cl
InChIInChI=1S/C14H15ClF3NO/c1-8-10(6-5-9(7-19)11(8)15)13(20,12(2,3)4)14(16,17)18/h5-6,20H,1-4H3
InChIKeyXHZIRNWTNRDWDI-UHFFFAOYSA-N
XLogP4.32
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.73
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-Methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)-2-(trifluoromethyl)benzonitrile
CID 127049715
2-Chloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile
CID 127050944
2,3-Dichloro-4-(1-cyclobutyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile
CID 127051245
2-Chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile
CID 127051248
2-Chloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)-3-methylbenzonitrile
CID 127051249
2,3-Dichloro-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile
CID 127053074
2,3-Dichloro-4-(1-cyclopropyl-2,2,2-trifluoro-1-hydroxyethyl)benzonitrile
CID 127053075
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
2,3-Dichloro-4-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-2-yl)benzonitrile
CID 127049350
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 2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxy-3,3-dimethylbutan-2-yl)benzonitrile?
The IUPAC name of 2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxy-3,3-dimethylbutan-2-yl)benzonitrile (CID 127051250) is 2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxy-3,3-dimethylbutan-2-yl)benzonitrile.
What is the SMILES notation for 2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxy-3,3-dimethylbutan-2-yl)benzonitrile?
The canonical SMILES for 2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxy-3,3-dimethylbutan-2-yl)benzonitrile is Cc1c(C(O)(C(C)(C)C)C(F)(F)F)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxy-3,3-dimethylbutan-2-yl)benzonitrile?
The InChIKey is XHZIRNWTNRDWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3NO/c1-8-10(6-5-9(7-19)11(8)15)13(20,12(2,3)4)14(16,17)18/h5-6,20H,1-4H3.
What are the key properties of 2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxy-3,3-dimethylbutan-2-yl)benzonitrile?
2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxy-3,3-dimethylbutan-2-yl)benzonitrile has a molecular weight of 305.73 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxy-3,3-dimethylbutan-2-yl)benzonitrile is sourced from PubChem (CID 127051250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).