2-(3-ethenyl-4-methylcyclohexa-1,5-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol

C12H12F6O — CID 139317129

IUPAC2-(3-ethenyl-4-methylcyclohexa-1,5-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESC=CC1C=C(C(O)(C(F)(F)F)C(F)(F)F)C=CC1C
InChIInChI=1S/C12H12F6O/c1-3-8-6-9(5-4-7(8)2)10(19,11(13,14)15)12(16,17)18/h3-8,19H,1H2,2H3
InChIKeyAXQBUBXLEVZOEH-UHFFFAOYSA-N
MW286.22 g/mol
LogP3.78
Rot. Bonds2

About 2-(3-ethenyl-4-methylcyclohexa-1,5-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol

2-(3-ethenyl-4-methylcyclohexa-1,5-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 139317129) has the molecular formula C12H12F6O and a molecular weight of 286.22 g/mol. Its IUPAC name is 2-(3-ethenyl-4-methylcyclohexa-1,5-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-(3-ethenyl-4-methylcyclohexa-1,5-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID139317129
Molecular FormulaC12H12F6O
Molecular Weight286.22 g/mol
Exact Mass286.08
IUPAC Name2-(3-ethenyl-4-methylcyclohexa-1,5-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESC=CC1C=C(C(O)(C(F)(F)F)C(F)(F)F)C=CC1C
InChIInChI=1S/C12H12F6O/c1-3-8-6-9(5-4-7(8)2)10(19,11(13,14)15)12(16,17)18/h3-8,19H,1H2,2H3
InChIKeyAXQBUBXLEVZOEH-UHFFFAOYSA-N
XLogP3.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(3-ethenyl-4-methylcyclohexa-1,5-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-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-(3-ethenyl-4-methylcyclohexa-1,5-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-(3-ethenyl-4-methylcyclohexa-1,5-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 139317129) is 2-(3-ethenyl-4-methylcyclohexa-1,5-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-(3-ethenyl-4-methylcyclohexa-1,5-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-(3-ethenyl-4-methylcyclohexa-1,5-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol is C=CC1C=C(C(O)(C(F)(F)F)C(F)(F)F)C=CC1C.
What is the InChIKey of 2-(3-ethenyl-4-methylcyclohexa-1,5-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is AXQBUBXLEVZOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6O/c1-3-8-6-9(5-4-7(8)2)10(19,11(13,14)15)12(16,17)18/h3-8,19H,1H2,2H3.
What are the key properties of 2-(3-ethenyl-4-methylcyclohexa-1,5-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-(3-ethenyl-4-methylcyclohexa-1,5-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 286.22 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethenyl-4-methylcyclohexa-1,5-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 139317129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).