1,1,1,3,3,3-hexafluoro-2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hept-5-enyl]methyl]propan-2-ol

C14H12F12O2 — CID 163891050

IUPAC1,1,1,3,3,3-hexafluoro-2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hept-5-enyl]methyl]propan-2-ol
SMILESOC(CC1C2C=CC(C2)C1C(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H12F12O2/c15-11(16,17)9(27,12(18,19)20)4-7-5-1-2-6(3-5)8(7)10(28,13(21,22)23)14(24,25)26/h1-2,5-8,27-28H,3-4H2
InChIKeyQBOOMYSFWNPDIS-UHFFFAOYSA-N
MW440.22 g/mol
LogP4.53
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoro-2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hept-5-enyl]methyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hept-5-enyl]methyl]propan-2-ol (PubChem CID 163891050) has the molecular formula C14H12F12O2 and a molecular weight of 440.22 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hept-5-enyl]methyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hept-5-enyl]methyl]propan-2-ol
PubChem CID163891050
Molecular FormulaC14H12F12O2
Molecular Weight440.22 g/mol
Exact Mass440.06
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hept-5-enyl]methyl]propan-2-ol
SMILESOC(CC1C2C=CC(C2)C1C(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H12F12O2/c15-11(16,17)9(27,12(18,19)20)4-7-5-1-2-6(3-5)8(7)10(28,13(21,22)23)14(24,25)26/h1-2,5-8,27-28H,3-4H2
InChIKeyQBOOMYSFWNPDIS-UHFFFAOYSA-N
XLogP4.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.22
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,1,3,3,3-hexafluoro-2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hept-5-enyl]methyl]propan-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 1,1,1,3,3,3-hexafluoro-2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hept-5-enyl]methyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hept-5-enyl]methyl]propan-2-ol (CID 163891050) is 1,1,1,3,3,3-hexafluoro-2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hept-5-enyl]methyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hept-5-enyl]methyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hept-5-enyl]methyl]propan-2-ol is OC(CC1C2C=CC(C2)C1C(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hept-5-enyl]methyl]propan-2-ol?
The InChIKey is QBOOMYSFWNPDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F12O2/c15-11(16,17)9(27,12(18,19)20)4-7-5-1-2-6(3-5)8(7)10(28,13(21,22)23)14(24,25)26/h1-2,5-8,27-28H,3-4H2.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hept-5-enyl]methyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hept-5-enyl]methyl]propan-2-ol has a molecular weight of 440.22 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hept-5-enyl]methyl]propan-2-ol is sourced from PubChem (CID 163891050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).