2-(dichloromethyl)-1,1,1-trifluoro-4-phenylbut-3-en-2-ol

C11H9Cl2F3O — CID 71360876

IUPAC2-(dichloromethyl)-1,1,1-trifluoro-4-phenylbut-3-en-2-ol
SMILESOC(C=Cc1ccccc1)(C(Cl)Cl)C(F)(F)F
InChIInChI=1S/C11H9Cl2F3O/c12-9(13)10(17,11(14,15)16)7-6-8-4-2-1-3-5-8/h1-7,9,17H
InChIKeyZQXQALLCELNLFG-UHFFFAOYSA-N
MW285.09 g/mol
LogP3.80
Rot. Bonds3

About 2-(dichloromethyl)-1,1,1-trifluoro-4-phenylbut-3-en-2-ol

2-(dichloromethyl)-1,1,1-trifluoro-4-phenylbut-3-en-2-ol (PubChem CID 71360876) has the molecular formula C11H9Cl2F3O and a molecular weight of 285.09 g/mol. Its IUPAC name is 2-(dichloromethyl)-1,1,1-trifluoro-4-phenylbut-3-en-2-ol.

Molecular Properties

Compound Name2-(dichloromethyl)-1,1,1-trifluoro-4-phenylbut-3-en-2-ol
PubChem CID71360876
Molecular FormulaC11H9Cl2F3O
Molecular Weight285.09 g/mol
Exact Mass284.00
IUPAC Name2-(dichloromethyl)-1,1,1-trifluoro-4-phenylbut-3-en-2-ol
SMILESOC(C=Cc1ccccc1)(C(Cl)Cl)C(F)(F)F
InChIInChI=1S/C11H9Cl2F3O/c12-9(13)10(17,11(14,15)16)7-6-8-4-2-1-3-5-8/h1-7,9,17H
InChIKeyZQXQALLCELNLFG-UHFFFAOYSA-N
XLogP3.80
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.09
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(dichloromethyl)-1,1,1-trifluoro-4-phenylbut-3-en-2-ol 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-(dichloromethyl)-1,1,1-trifluoro-4-phenylbut-3-en-2-ol?
The IUPAC name of 2-(dichloromethyl)-1,1,1-trifluoro-4-phenylbut-3-en-2-ol (CID 71360876) is 2-(dichloromethyl)-1,1,1-trifluoro-4-phenylbut-3-en-2-ol.
What is the SMILES notation for 2-(dichloromethyl)-1,1,1-trifluoro-4-phenylbut-3-en-2-ol?
The canonical SMILES for 2-(dichloromethyl)-1,1,1-trifluoro-4-phenylbut-3-en-2-ol is OC(C=Cc1ccccc1)(C(Cl)Cl)C(F)(F)F.
What is the InChIKey of 2-(dichloromethyl)-1,1,1-trifluoro-4-phenylbut-3-en-2-ol?
The InChIKey is ZQXQALLCELNLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2F3O/c12-9(13)10(17,11(14,15)16)7-6-8-4-2-1-3-5-8/h1-7,9,17H.
What are the key properties of 2-(dichloromethyl)-1,1,1-trifluoro-4-phenylbut-3-en-2-ol?
2-(dichloromethyl)-1,1,1-trifluoro-4-phenylbut-3-en-2-ol has a molecular weight of 285.09 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dichloromethyl)-1,1,1-trifluoro-4-phenylbut-3-en-2-ol is sourced from PubChem (CID 71360876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).