4-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentan-2-ol

C14H12F12O2 — CID 58743416

IUPAC4-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentan-2-ol
SMILESOC(CC(OC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H12F12O2/c15-11(16,17)9(27,12(18,19)20)5-10(13(21,22)23,14(24,25)26)28-8-4-6-1-2-7(8)3-6/h1-2,6-8,27H,3-5H2
InChIKeyLLIRYUDCVXBIOE-UHFFFAOYSA-N
MW440.22 g/mol
LogP5.08
Rot. Bonds4

About 4-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentan-2-ol

4-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentan-2-ol (PubChem CID 58743416) has the molecular formula C14H12F12O2 and a molecular weight of 440.22 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentan-2-ol.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentan-2-ol
PubChem CID58743416
Molecular FormulaC14H12F12O2
Molecular Weight440.22 g/mol
Exact Mass440.06
IUPAC Name4-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentan-2-ol
SMILESOC(CC(OC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H12F12O2/c15-11(16,17)9(27,12(18,19)20)5-10(13(21,22)23,14(24,25)26)28-8-4-6-1-2-7(8)3-6/h1-2,6-8,27H,3-5H2
InChIKeyLLIRYUDCVXBIOE-UHFFFAOYSA-N
XLogP5.08
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.22
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentan-2-ol?
The IUPAC name of 4-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentan-2-ol (CID 58743416) is 4-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentan-2-ol.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentan-2-ol?
The canonical SMILES for 4-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentan-2-ol is OC(CC(OC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentan-2-ol?
The InChIKey is LLIRYUDCVXBIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F12O2/c15-11(16,17)9(27,12(18,19)20)5-10(13(21,22)23,14(24,25)26)28-8-4-6-1-2-7(8)3-6/h1-2,6-8,27H,3-5H2.
What are the key properties of 4-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentan-2-ol?
4-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentan-2-ol has a molecular weight of 440.22 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,5,5,5-hexafluoro-2,4-bis(trifluoromethyl)pentan-2-ol is sourced from PubChem (CID 58743416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).