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

C16H20F3NO — CID 127053068

IUPAC2,3-dimethyl-4-(1,1,1-trifluoro-2-hydroxy-4,4-dimethylpentan-2-yl)benzonitrile
SMILESCc1c(C#N)ccc(C(O)(CC(C)(C)C)C(F)(F)F)c1C
InChIInChI=1S/C16H20F3NO/c1-10-11(2)13(7-6-12(10)8-20)15(21,16(17,18)19)9-14(3,4)5/h6-7,21H,9H2,1-5H3
InChIKeySNDXHQNQRJBXOB-UHFFFAOYSA-N
MW299.34 g/mol
LogP4.36
Rot. Bonds2

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

2,3-dimethyl-4-(1,1,1-trifluoro-2-hydroxy-4,4-dimethylpentan-2-yl)benzonitrile (PubChem CID 127053068) has the molecular formula C16H20F3NO and a molecular weight of 299.34 g/mol. Its IUPAC name is 2,3-dimethyl-4-(1,1,1-trifluoro-2-hydroxy-4,4-dimethylpentan-2-yl)benzonitrile.

Molecular Properties

Compound Name2,3-dimethyl-4-(1,1,1-trifluoro-2-hydroxy-4,4-dimethylpentan-2-yl)benzonitrile
PubChem CID127053068
Molecular FormulaC16H20F3NO
Molecular Weight299.34 g/mol
Exact Mass299.15
IUPAC Name2,3-dimethyl-4-(1,1,1-trifluoro-2-hydroxy-4,4-dimethylpentan-2-yl)benzonitrile
SMILESCc1c(C#N)ccc(C(O)(CC(C)(C)C)C(F)(F)F)c1C
InChIInChI=1S/C16H20F3NO/c1-10-11(2)13(7-6-12(10)8-20)15(21,16(17,18)19)9-14(3,4)5/h6-7,21H,9H2,1-5H3
InChIKeySNDXHQNQRJBXOB-UHFFFAOYSA-N
XLogP4.36
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.34
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,3-dimethyl-4-(1,1,1-trifluoro-2-hydroxy-4,4-dimethylpentan-2-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-(1,1,1-trifluoro-2-hydroxy-4,4-dimethylpentan-2-yl)benzonitrile?
The IUPAC name of 2,3-dimethyl-4-(1,1,1-trifluoro-2-hydroxy-4,4-dimethylpentan-2-yl)benzonitrile (CID 127053068) is 2,3-dimethyl-4-(1,1,1-trifluoro-2-hydroxy-4,4-dimethylpentan-2-yl)benzonitrile.
What is the SMILES notation for 2,3-dimethyl-4-(1,1,1-trifluoro-2-hydroxy-4,4-dimethylpentan-2-yl)benzonitrile?
The canonical SMILES for 2,3-dimethyl-4-(1,1,1-trifluoro-2-hydroxy-4,4-dimethylpentan-2-yl)benzonitrile is Cc1c(C#N)ccc(C(O)(CC(C)(C)C)C(F)(F)F)c1C.
What is the InChIKey of 2,3-dimethyl-4-(1,1,1-trifluoro-2-hydroxy-4,4-dimethylpentan-2-yl)benzonitrile?
The InChIKey is SNDXHQNQRJBXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO/c1-10-11(2)13(7-6-12(10)8-20)15(21,16(17,18)19)9-14(3,4)5/h6-7,21H,9H2,1-5H3.
What are the key properties of 2,3-dimethyl-4-(1,1,1-trifluoro-2-hydroxy-4,4-dimethylpentan-2-yl)benzonitrile?
2,3-dimethyl-4-(1,1,1-trifluoro-2-hydroxy-4,4-dimethylpentan-2-yl)benzonitrile has a molecular weight of 299.34 g/mol, XLogP of 4.36, 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-4,4-dimethylpentan-2-yl)benzonitrile is sourced from PubChem (CID 127053068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).