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

C13H13F9O2 — CID 58455655

IUPAC1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol
SMILESCC(O)(C1=C(C(O)(C(F)(F)F)C(F)(F)F)C2CCC1C2)C(F)(F)F
InChIInChI=1S/C13H13F9O2/c1-9(23,11(14,15)16)7-5-2-3-6(4-5)8(7)10(24,12(17,18)19)13(20,21)22/h5-6,23-24H,2-4H2,1H3
InChIKeySJKQWHNNRKAFTN-UHFFFAOYSA-N
MW372.23 g/mol
LogP3.88
Rot. Bonds2

About 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

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 (PubChem CID 58455655) has the molecular formula C13H13F9O2 and a molecular weight of 372.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol
PubChem CID58455655
Molecular FormulaC13H13F9O2
Molecular Weight372.23 g/mol
Exact Mass372.08
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol
SMILESCC(O)(C1=C(C(O)(C(F)(F)F)C(F)(F)F)C2CCC1C2)C(F)(F)F
InChIInChI=1S/C13H13F9O2/c1-9(23,11(14,15)16)7-5-2-3-6(4-5)8(7)10(24,12(17,18)19)13(20,21)22/h5-6,23-24H,2-4H2,1H3
InChIKeySJKQWHNNRKAFTN-UHFFFAOYSA-N
XLogP3.88
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.23
LogP ≤ 53.88
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-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(O)(C1=C(C(O)(C(F)(F)F)C(F)(F)F)C2CCC1C2)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is SJKQWHNNRKAFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F9O2/c1-9(23,11(14,15)16)7-5-2-3-6(4-5)8(7)10(24,12(17,18)19)13(20,21)22/h5-6,23-24H,2-4H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 372.23 g/mol, XLogP of 3.88, 2 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-trifluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]hept-2-enyl]propan-2-ol is sourced from PubChem (CID 58455655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).