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

C13H16F6O2 — CID 20760917

IUPAC1,1,1-trifluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol
SMILESCC(O)(C1=C(C(C)(O)C(F)(F)F)C2CCC1C2)C(F)(F)F
InChIInChI=1S/C13H16F6O2/c1-10(20,12(14,15)16)8-6-3-4-7(5-6)9(8)11(2,21)13(17,18)19/h6-7,20-21H,3-5H2,1-2H3
InChIKeyGRQLUUVSAMOXGF-UHFFFAOYSA-N
MW318.26 g/mol
LogP3.34
Rot. Bonds2

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

1,1,1-trifluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol (PubChem CID 20760917) has the molecular formula C13H16F6O2 and a molecular weight of 318.26 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol
PubChem CID20760917
Molecular FormulaC13H16F6O2
Molecular Weight318.26 g/mol
Exact Mass318.11
IUPAC Name1,1,1-trifluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol
SMILESCC(O)(C1=C(C(C)(O)C(F)(F)F)C2CCC1C2)C(F)(F)F
InChIInChI=1S/C13H16F6O2/c1-10(20,12(14,15)16)8-6-3-4-7(5-6)9(8)11(2,21)13(17,18)19/h6-7,20-21H,3-5H2,1-2H3
InChIKeyGRQLUUVSAMOXGF-UHFFFAOYSA-N
XLogP3.34
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hept-2-enyl]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

Related Compounds

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-2-enyl]propan-2-ol
CID 20760914
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]hepta-2,5-dienyl]propan-2-ol
CID 20760915
2-(2-Bicyclo[2.2.1]hept-2-enyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 20760919
1,1,1-Trifluoro-2-[4-methyl-5-[4-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclopent-2-en-1-yl]cyclopenten-1-yl]propan-2-ol
CID 22887492
1,2,2,2-Tetrafluoro-1-[4-methyl-5-[4-methyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)cyclopent-2-en-1-yl]cyclopenten-1-yl]ethanol
CID 23534650
1,1,1,3,3,3-Hexafluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propan-2-ol
CID 58455651
1,1,1,3,3,3-Hexafluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol
CID 58455655
1,1,1,3,3,3-Hexafluoro-2-[3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol
CID 59752418
1,1,1-Trifluoro-2-[3-(2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propan-2-ol
CID 68006648
3-(1,1,1,3,3,3-Hexafluoropropan-2-yl)bicyclo[2.2.1]hept-2-en-2-ol
CID 87438861
2-(1,1,1,3,3,3-Hexafluoropropan-2-yl)-3-methylbicyclo[2.2.1]hept-2-en-1-ol
CID 87648099
3-[3,3,3-Trifluoro-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-en-2-ol
CID 87737089

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol (CID 20760917) is 1,1,1-trifluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol is CC(O)(C1=C(C(C)(O)C(F)(F)F)C2CCC1C2)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol?
The InChIKey is GRQLUUVSAMOXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F6O2/c1-10(20,12(14,15)16)8-6-3-4-7(5-6)9(8)11(2,21)13(17,18)19/h6-7,20-21H,3-5H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol?
1,1,1-trifluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol has a molecular weight of 318.26 g/mol, XLogP of 3.34, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol is sourced from PubChem (CID 20760917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).