4-[(E)-1,1,1-trifluoro-2-hydroxy-3-methylpent-3-en-2-yl]-2-(trifluoromethyl)benzonitrile

C14H11F6NO — CID 127048379

IUPAC4-[(E)-1,1,1-trifluoro-2-hydroxy-3-methylpent-3-en-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC/C=C(\C)C(O)(c1ccc(C#N)c(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C14H11F6NO/c1-3-8(2)12(22,14(18,19)20)10-5-4-9(7-21)11(6-10)13(15,16)17/h3-6,22H,1-2H3/b8-3+
InChIKeyRUSCPZZVDILQDB-FPYGCLRLSA-N
MW323.24 g/mol
LogP4.29
Rot. Bonds2

About 4-[(E)-1,1,1-trifluoro-2-hydroxy-3-methylpent-3-en-2-yl]-2-(trifluoromethyl)benzonitrile

4-[(E)-1,1,1-trifluoro-2-hydroxy-3-methylpent-3-en-2-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 127048379) has the molecular formula C14H11F6NO and a molecular weight of 323.24 g/mol. Its IUPAC name is 4-[(E)-1,1,1-trifluoro-2-hydroxy-3-methylpent-3-en-2-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(E)-1,1,1-trifluoro-2-hydroxy-3-methylpent-3-en-2-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID127048379
Molecular FormulaC14H11F6NO
Molecular Weight323.24 g/mol
Exact Mass323.07
IUPAC Name4-[(E)-1,1,1-trifluoro-2-hydroxy-3-methylpent-3-en-2-yl]-2-(trifluoromethyl)benzonitrile
SMILESC/C=C(\C)C(O)(c1ccc(C#N)c(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C14H11F6NO/c1-3-8(2)12(22,14(18,19)20)10-5-4-9(7-21)11(6-10)13(15,16)17/h3-6,22H,1-2H3/b8-3+
InChIKeyRUSCPZZVDILQDB-FPYGCLRLSA-N
XLogP4.29
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[(E)-1,1,1-trifluoro-2-hydroxy-3-methylpent-3-en-2-yl]-2-(trifluoromethyl)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 4-[(E)-1,1,1-trifluoro-2-hydroxy-3-methylpent-3-en-2-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(E)-1,1,1-trifluoro-2-hydroxy-3-methylpent-3-en-2-yl]-2-(trifluoromethyl)benzonitrile (CID 127048379) is 4-[(E)-1,1,1-trifluoro-2-hydroxy-3-methylpent-3-en-2-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(E)-1,1,1-trifluoro-2-hydroxy-3-methylpent-3-en-2-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(E)-1,1,1-trifluoro-2-hydroxy-3-methylpent-3-en-2-yl]-2-(trifluoromethyl)benzonitrile is C/C=C(\C)C(O)(c1ccc(C#N)c(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of 4-[(E)-1,1,1-trifluoro-2-hydroxy-3-methylpent-3-en-2-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is RUSCPZZVDILQDB-FPYGCLRLSA-N. The full InChI is InChI=1S/C14H11F6NO/c1-3-8(2)12(22,14(18,19)20)10-5-4-9(7-21)11(6-10)13(15,16)17/h3-6,22H,1-2H3/b8-3+.
What are the key properties of 4-[(E)-1,1,1-trifluoro-2-hydroxy-3-methylpent-3-en-2-yl]-2-(trifluoromethyl)benzonitrile?
4-[(E)-1,1,1-trifluoro-2-hydroxy-3-methylpent-3-en-2-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 323.24 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1,1,1-trifluoro-2-hydroxy-3-methylpent-3-en-2-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 127048379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).