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

C14H16F3NO — CID 127048381

IUPAC2,3-dimethyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile
SMILESCc1c(C#N)ccc(C(O)(C(C)C)C(F)(F)F)c1C
InChIInChI=1S/C14H16F3NO/c1-8(2)13(19,14(15,16)17)12-6-5-11(7-18)9(3)10(12)4/h5-6,8,19H,1-4H3
InChIKeyJQSOFDXIGDBUMX-UHFFFAOYSA-N
MW271.28 g/mol
LogP3.58
Rot. Bonds2

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

2,3-dimethyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile (PubChem CID 127048381) has the molecular formula C14H16F3NO and a molecular weight of 271.28 g/mol. Its IUPAC name is 2,3-dimethyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile.

Molecular Properties

Compound Name2,3-dimethyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile
PubChem CID127048381
Molecular FormulaC14H16F3NO
Molecular Weight271.28 g/mol
Exact Mass271.12
IUPAC Name2,3-dimethyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile
SMILESCc1c(C#N)ccc(C(O)(C(C)C)C(F)(F)F)c1C
InChIInChI=1S/C14H16F3NO/c1-8(2)13(19,14(15,16)17)12-6-5-11(7-18)9(3)10(12)4/h5-6,8,19H,1-4H3
InChIKeyJQSOFDXIGDBUMX-UHFFFAOYSA-N
XLogP3.58
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile?
The IUPAC name of 2,3-dimethyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile (CID 127048381) is 2,3-dimethyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile.
What is the SMILES notation for 2,3-dimethyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile?
The canonical SMILES for 2,3-dimethyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile is Cc1c(C#N)ccc(C(O)(C(C)C)C(F)(F)F)c1C.
What is the InChIKey of 2,3-dimethyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile?
The InChIKey is JQSOFDXIGDBUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO/c1-8(2)13(19,14(15,16)17)12-6-5-11(7-18)9(3)10(12)4/h5-6,8,19H,1-4H3.
What are the key properties of 2,3-dimethyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile?
2,3-dimethyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile has a molecular weight of 271.28 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-(1,1,1-trifluoro-2-hydroxy-3-methylbutan-2-yl)benzonitrile is sourced from PubChem (CID 127048381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).