1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propan-2-ol

C14H10F12O — CID 20760916

About 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propan-2-ol (PubChem CID 20760916) has the molecular formula C14H10F12O and a molecular weight of 422.21 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propan-2-ol.

Molecular Properties

• Compound Name: 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propan-2-ol
• PubChem CID: 20760916
• Molecular Formula: C14H10F12O
• Molecular Weight: 422.21 g/mol
• Exact Mass: 422.05
• IUPAC Name: 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propan-2-ol
• SMILES: CC(C1=C(C(O)(C(F)(F)F)C(F)(F)F)C2C=CC1C2)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C14H10F12O/c1-9(11(15,16)17,12(18,19)20)7-5-2-3-6(4-5)8(7)10(27,13(21,22)23)14(24,25)26/h2-3,5-6,27H,4H2,1H3
• InChIKey: YRDIDUHQKSUDAX-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.21
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

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-methylpropan-2-yl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propan-2-ol?

The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propan-2-ol (CID 20760916) is 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]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-methylpropan-2-yl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propan-2-ol?

The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propan-2-ol is CC(C1=C(C(O)(C(F)(F)F)C(F)(F)F)C2C=CC1C2)(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-methylpropan-2-yl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propan-2-ol?

The InChIKey is YRDIDUHQKSUDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F12O/c1-9(11(15,16)17,12(18,19)20)7-5-2-3-6(4-5)8(7)10(27,13(21,22)23)14(24,25)26/h2-3,5-6,27H,4H2,1H3.

What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propan-2-ol?

1,1,1,3,3,3-hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propan-2-ol has a molecular weight of 422.21 g/mol, XLogP of 5.48, 2 rotatable bonds, 1 hydrogen bond donors, and 1 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-methylpropan-2-yl)-2-bicyclo[2.2.1]hepta-2,5-dienyl]propan-2-ol is sourced from PubChem (CID 20760916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).