7-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,8,8,8-hexafluoro-2,7-bis(trifluoromethyl)octan-2-ol

C17H18F12O2 — CID 58743437

IUPAC7-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,8,8,8-hexafluoro-2,7-bis(trifluoromethyl)octan-2-ol
SMILESOC(CCCCC(OC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H18F12O2/c18-14(19,20)12(30,15(21,22)23)5-1-2-6-13(16(24,25)26,17(27,28)29)31-11-8-9-3-4-10(11)7-9/h3-4,9-11,30H,1-2,5-8H2
InChIKeyYNZMGOSZNNRNGP-UHFFFAOYSA-N
MW482.31 g/mol
LogP6.25
Rot. Bonds7

About 7-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,8,8,8-hexafluoro-2,7-bis(trifluoromethyl)octan-2-ol

7-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,8,8,8-hexafluoro-2,7-bis(trifluoromethyl)octan-2-ol (PubChem CID 58743437) has the molecular formula C17H18F12O2 and a molecular weight of 482.31 g/mol. Its IUPAC name is 7-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,8,8,8-hexafluoro-2,7-bis(trifluoromethyl)octan-2-ol.

Molecular Properties

Compound Name7-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,8,8,8-hexafluoro-2,7-bis(trifluoromethyl)octan-2-ol
PubChem CID58743437
Molecular FormulaC17H18F12O2
Molecular Weight482.31 g/mol
Exact Mass482.11
IUPAC Name7-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,8,8,8-hexafluoro-2,7-bis(trifluoromethyl)octan-2-ol
SMILESOC(CCCCC(OC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H18F12O2/c18-14(19,20)12(30,15(21,22)23)5-1-2-6-13(16(24,25)26,17(27,28)29)31-11-8-9-3-4-10(11)7-9/h3-4,9-11,30H,1-2,5-8H2
InChIKeyYNZMGOSZNNRNGP-UHFFFAOYSA-N
XLogP6.25
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.31
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,8,8,8-hexafluoro-2,7-bis(trifluoromethyl)octan-2-ol?
The IUPAC name of 7-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,8,8,8-hexafluoro-2,7-bis(trifluoromethyl)octan-2-ol (CID 58743437) is 7-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,8,8,8-hexafluoro-2,7-bis(trifluoromethyl)octan-2-ol.
What is the SMILES notation for 7-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,8,8,8-hexafluoro-2,7-bis(trifluoromethyl)octan-2-ol?
The canonical SMILES for 7-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,8,8,8-hexafluoro-2,7-bis(trifluoromethyl)octan-2-ol is OC(CCCCC(OC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 7-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,8,8,8-hexafluoro-2,7-bis(trifluoromethyl)octan-2-ol?
The InChIKey is YNZMGOSZNNRNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F12O2/c18-14(19,20)12(30,15(21,22)23)5-1-2-6-13(16(24,25)26,17(27,28)29)31-11-8-9-3-4-10(11)7-9/h3-4,9-11,30H,1-2,5-8H2.
What are the key properties of 7-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,8,8,8-hexafluoro-2,7-bis(trifluoromethyl)octan-2-ol?
7-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,8,8,8-hexafluoro-2,7-bis(trifluoromethyl)octan-2-ol has a molecular weight of 482.31 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,8,8,8-hexafluoro-2,7-bis(trifluoromethyl)octan-2-ol is sourced from PubChem (CID 58743437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).