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

C13H13ClF3NO — CID 127051248

IUPAC2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile
SMILESCc1c(C(O)(C(C)C)C(F)(F)F)ccc(C#N)c1Cl
InChIInChI=1S/C13H13ClF3NO/c1-7(2)12(19,13(15,16)17)10-5-4-9(6-18)11(14)8(10)3/h4-5,7,19H,1-3H3
InChIKeyFZNPJGVXODXCSQ-UHFFFAOYSA-N
MW291.70 g/mol
LogP3.93
Rot. Bonds2

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

2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile (PubChem CID 127051248) has the molecular formula C13H13ClF3NO and a molecular weight of 291.70 g/mol. Its IUPAC name is 2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile.

Molecular Properties

Compound Name2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile
PubChem CID127051248
Molecular FormulaC13H13ClF3NO
Molecular Weight291.70 g/mol
Exact Mass291.06
IUPAC Name2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile
SMILESCc1c(C(O)(C(C)C)C(F)(F)F)ccc(C#N)c1Cl
InChIInChI=1S/C13H13ClF3NO/c1-7(2)12(19,13(15,16)17)10-5-4-9(6-18)11(14)8(10)3/h4-5,7,19H,1-3H3
InChIKeyFZNPJGVXODXCSQ-UHFFFAOYSA-N
XLogP3.93
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.70
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile?
The IUPAC name of 2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile (CID 127051248) is 2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile.
What is the SMILES notation for 2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile?
The canonical SMILES for 2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile is Cc1c(C(O)(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-methylbutan-2-yl)benzonitrile?
The InChIKey is FZNPJGVXODXCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO/c1-7(2)12(19,13(15,16)17)10-5-4-9(6-18)11(14)8(10)3/h4-5,7,19H,1-3H3.
What are the key properties of 2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile?
2-chloro-3-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile has a molecular weight of 291.70 g/mol, XLogP of 3.93, 2 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-methylbutan-2-yl)benzonitrile is sourced from PubChem (CID 127051248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).