1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-(trifluoromethyl)butane-1,3-diol;1-(2-bicyclo[2.2.1]hept-5-enyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-1-one;methane;molecular hydrogen

C25H34F12O4 — CID 158923585

About 1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-(trifluoromethyl)butane-1,3-diol;1-(2-bicyclo[2.2.1]hept-5-enyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-1-one;methane;molecular hydrogen

1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-(trifluoromethyl)butane-1,3-diol;1-(2-bicyclo[2.2.1]hept-5-enyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-1-one;methane;molecular hydrogen (PubChem CID 158923585) has the molecular formula C25H34F12O4 and a molecular weight of 626.52 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-(trifluoromethyl)butane-1,3-diol;1-(2-bicyclo[2.2.1]hept-5-enyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-1-one;methane;molecular hydrogen.

Molecular Properties

• Compound Name: 1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-(trifluoromethyl)butane-1,3-diol;1-(2-bicyclo[2.2.1]hept-5-enyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-1-one;methane;molecular hydrogen
• PubChem CID: 158923585
• Molecular Formula: C25H34F12O4
• Molecular Weight: 626.52 g/mol
• Exact Mass: 626.23
• IUPAC Name: 1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-(trifluoromethyl)butane-1,3-diol;1-(2-bicyclo[2.2.1]hept-5-enyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-1-one;methane;molecular hydrogen
• SMILES: C.O=C(CC(O)(C(F)(F)F)C(F)(F)F)C1CC2C=CC1C2.OC(CC(O)(C(F)(F)F)C(F)(F)F)C1CC2CCC1C2.[H][H]
• InChI: InChI=1S/C12H16F6O2.C12H12F6O2.CH4.H2/c2*13-11(14,15)10(20,12(16,17)18)5-9(19)8-4-6-1-2-7(8)3-6;;/h6-9,19-20H,1-5H2;1-2,6-8,20H,3-5H2;1H4;1H
• InChIKey: JIDMYRGBDOWXEZ-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.52
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-(trifluoromethyl)butane-1,3-diol;1-(2-bicyclo[2.2.1]hept-5-enyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-1-one;methane;molecular hydrogen?

The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-(trifluoromethyl)butane-1,3-diol;1-(2-bicyclo[2.2.1]hept-5-enyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-1-one;methane;molecular hydrogen (CID 158923585) is 1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-(trifluoromethyl)butane-1,3-diol;1-(2-bicyclo[2.2.1]hept-5-enyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-1-one;methane;molecular hydrogen.

What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-(trifluoromethyl)butane-1,3-diol;1-(2-bicyclo[2.2.1]hept-5-enyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-1-one;methane;molecular hydrogen?

The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-(trifluoromethyl)butane-1,3-diol;1-(2-bicyclo[2.2.1]hept-5-enyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-1-one;methane;molecular hydrogen is C.O=C(CC(O)(C(F)(F)F)C(F)(F)F)C1CC2C=CC1C2.OC(CC(O)(C(F)(F)F)C(F)(F)F)C1CC2CCC1C2.[H][H].

What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-(trifluoromethyl)butane-1,3-diol;1-(2-bicyclo[2.2.1]hept-5-enyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-1-one;methane;molecular hydrogen?

The InChIKey is JIDMYRGBDOWXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F6O2.C12H12F6O2.CH4.H2/c2*13-11(14,15)10(20,12(16,17)18)5-9(19)8-4-6-1-2-7(8)3-6;;/h6-9,19-20H,1-5H2;1-2,6-8,20H,3-5H2;1H4;1H.

What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-(trifluoromethyl)butane-1,3-diol;1-(2-bicyclo[2.2.1]hept-5-enyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-1-one;methane;molecular hydrogen?

1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-(trifluoromethyl)butane-1,3-diol;1-(2-bicyclo[2.2.1]hept-5-enyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-1-one;methane;molecular hydrogen has a molecular weight of 626.52 g/mol, XLogP of 6.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-(trifluoromethyl)butane-1,3-diol;1-(2-bicyclo[2.2.1]hept-5-enyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-1-one;methane;molecular hydrogen is sourced from PubChem (CID 158923585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).