2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-2-yl)benzonitrile

C13H12Cl2F3NO — CID 127049350

IUPAC2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-2-yl)benzonitrile
SMILESCC(C)CC(O)(c1ccc(C#N)c(Cl)c1Cl)C(F)(F)F
InChIInChI=1S/C13H12Cl2F3NO/c1-7(2)5-12(20,13(16,17)18)9-4-3-8(6-19)10(14)11(9)15/h3-4,7,20H,5H2,1-2H3
InChIKeyLJVQHXFKJRFYCH-UHFFFAOYSA-N
MW326.15 g/mol
LogP4.66
Rot. Bonds3

About 2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-2-yl)benzonitrile

2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-2-yl)benzonitrile (PubChem CID 127049350) has the molecular formula C13H12Cl2F3NO and a molecular weight of 326.15 g/mol. Its IUPAC name is 2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-2-yl)benzonitrile.

Molecular Properties

Compound Name2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-2-yl)benzonitrile
PubChem CID127049350
Molecular FormulaC13H12Cl2F3NO
Molecular Weight326.15 g/mol
Exact Mass325.02
IUPAC Name2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-2-yl)benzonitrile
SMILESCC(C)CC(O)(c1ccc(C#N)c(Cl)c1Cl)C(F)(F)F
InChIInChI=1S/C13H12Cl2F3NO/c1-7(2)5-12(20,13(16,17)18)9-4-3-8(6-19)10(14)11(9)15/h3-4,7,20H,5H2,1-2H3
InChIKeyLJVQHXFKJRFYCH-UHFFFAOYSA-N
XLogP4.66
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-2-yl)benzonitrile?
The IUPAC name of 2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-2-yl)benzonitrile (CID 127049350) is 2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-2-yl)benzonitrile.
What is the SMILES notation for 2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-2-yl)benzonitrile?
The canonical SMILES for 2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-2-yl)benzonitrile is CC(C)CC(O)(c1ccc(C#N)c(Cl)c1Cl)C(F)(F)F.
What is the InChIKey of 2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-2-yl)benzonitrile?
The InChIKey is LJVQHXFKJRFYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2F3NO/c1-7(2)5-12(20,13(16,17)18)9-4-3-8(6-19)10(14)11(9)15/h3-4,7,20H,5H2,1-2H3.
What are the key properties of 2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-2-yl)benzonitrile?
2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-2-yl)benzonitrile has a molecular weight of 326.15 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-2-yl)benzonitrile is sourced from PubChem (CID 127049350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).