1,1,1,3,3,3-hexafluoro-2-[3-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]hept-5-enyl]propan-2-ol

C15H14F12O — CID 59133628

IUPAC1,1,1,3,3,3-hexafluoro-2-[3-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]hept-5-enyl]propan-2-ol
SMILESCC(CC1C2C=CC(C2)C1C(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H14F12O/c1-10(12(16,17)18,13(19,20)21)5-8-6-2-3-7(4-6)9(8)11(28,14(22,23)24)15(25,26)27/h2-3,6-9,28H,4-5H2,1H3
InChIKeyBKUHEXUORAQQOY-UHFFFAOYSA-N
MW438.25 g/mol
LogP5.80
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoro-2-[3-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]hept-5-enyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[3-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]hept-5-enyl]propan-2-ol (PubChem CID 59133628) has the molecular formula C15H14F12O and a molecular weight of 438.25 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[3-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]hept-5-enyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[3-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]hept-5-enyl]propan-2-ol
PubChem CID59133628
Molecular FormulaC15H14F12O
Molecular Weight438.25 g/mol
Exact Mass438.09
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[3-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]hept-5-enyl]propan-2-ol
SMILESCC(CC1C2C=CC(C2)C1C(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H14F12O/c1-10(12(16,17)18,13(19,20)21)5-8-6-2-3-7(4-6)9(8)11(28,14(22,23)24)15(25,26)27/h2-3,6-9,28H,4-5H2,1H3
InChIKeyBKUHEXUORAQQOY-UHFFFAOYSA-N
XLogP5.80
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.25
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[3-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]hept-5-enyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[3-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]hept-5-enyl]propan-2-ol (CID 59133628) is 1,1,1,3,3,3-hexafluoro-2-[3-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]hept-5-enyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[3-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]hept-5-enyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[3-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]hept-5-enyl]propan-2-ol is CC(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-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]hept-5-enyl]propan-2-ol?
The InChIKey is BKUHEXUORAQQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F12O/c1-10(12(16,17)18,13(19,20)21)5-8-6-2-3-7(4-6)9(8)11(28,14(22,23)24)15(25,26)27/h2-3,6-9,28H,4-5H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[3-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]hept-5-enyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[3-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]hept-5-enyl]propan-2-ol has a molecular weight of 438.25 g/mol, XLogP of 5.80, 3 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-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]hept-5-enyl]propan-2-ol is sourced from PubChem (CID 59133628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).