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

C12H10Cl2F3NO — CID 127053074

IUPAC2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile
SMILESCC(C)C(O)(c1ccc(C#N)c(Cl)c1Cl)C(F)(F)F
InChIInChI=1S/C12H10Cl2F3NO/c1-6(2)11(19,12(15,16)17)8-4-3-7(5-18)9(13)10(8)14/h3-4,6,19H,1-2H3
InChIKeyCIGVNILYHNZANB-UHFFFAOYSA-N
MW312.12 g/mol
LogP4.27
Rot. Bonds2

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

2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile (PubChem CID 127053074) has the molecular formula C12H10Cl2F3NO and a molecular weight of 312.12 g/mol. Its IUPAC name is 2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile.

Molecular Properties

Compound Name2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile
PubChem CID127053074
Molecular FormulaC12H10Cl2F3NO
Molecular Weight312.12 g/mol
Exact Mass311.01
IUPAC Name2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile
SMILESCC(C)C(O)(c1ccc(C#N)c(Cl)c1Cl)C(F)(F)F
InChIInChI=1S/C12H10Cl2F3NO/c1-6(2)11(19,12(15,16)17)8-4-3-7(5-18)9(13)10(8)14/h3-4,6,19H,1-2H3
InChIKeyCIGVNILYHNZANB-UHFFFAOYSA-N
XLogP4.27
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 54.27
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-3-methylbutan-2-yl)benzonitrile?
The IUPAC name of 2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile (CID 127053074) is 2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile.
What is the SMILES notation for 2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile?
The canonical SMILES for 2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile is CC(C)C(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-3-methylbutan-2-yl)benzonitrile?
The InChIKey is CIGVNILYHNZANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2F3NO/c1-6(2)11(19,12(15,16)17)8-4-3-7(5-18)9(13)10(8)14/h3-4,6,19H,1-2H3.
What are the key properties of 2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile?
2,3-dichloro-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile has a molecular weight of 312.12 g/mol, XLogP of 4.27, 2 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-3-methylbutan-2-yl)benzonitrile is sourced from PubChem (CID 127053074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).