3-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,4,4,4-hexafluoro-2,3-bis(trifluoromethyl)butan-2-ol

C13H10F12O2 — CID 58743430

IUPAC3-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,4,4,4-hexafluoro-2,3-bis(trifluoromethyl)butan-2-ol
SMILESOC(C(F)(F)F)(C(F)(F)F)C(OC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H10F12O2/c14-10(15,16)8(26,11(17,18)19)9(12(20,21)22,13(23,24)25)27-7-4-5-1-2-6(7)3-5/h1-2,5-7,26H,3-4H2
InChIKeyOSBGTYCWAYUUSP-UHFFFAOYSA-N
MW426.20 g/mol
LogP4.69
Rot. Bonds3

About 3-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,4,4,4-hexafluoro-2,3-bis(trifluoromethyl)butan-2-ol

3-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,4,4,4-hexafluoro-2,3-bis(trifluoromethyl)butan-2-ol (PubChem CID 58743430) has the molecular formula C13H10F12O2 and a molecular weight of 426.20 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,4,4,4-hexafluoro-2,3-bis(trifluoromethyl)butan-2-ol.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,4,4,4-hexafluoro-2,3-bis(trifluoromethyl)butan-2-ol
PubChem CID58743430
Molecular FormulaC13H10F12O2
Molecular Weight426.20 g/mol
Exact Mass426.05
IUPAC Name3-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,4,4,4-hexafluoro-2,3-bis(trifluoromethyl)butan-2-ol
SMILESOC(C(F)(F)F)(C(F)(F)F)C(OC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H10F12O2/c14-10(15,16)8(26,11(17,18)19)9(12(20,21)22,13(23,24)25)27-7-4-5-1-2-6(7)3-5/h1-2,5-7,26H,3-4H2
InChIKeyOSBGTYCWAYUUSP-UHFFFAOYSA-N
XLogP4.69
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.20
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxybicyclo[2.2.1]hept-2-ene
CID 102594862
5-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,6,6,7,7,7-decafluoro-3,5-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)heptan-3-ol
CID 58743445
8-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,2,2,9,9,10,10,10-decafluoro-3,8-bis(trifluoromethyl)decan-3-ol
CID 58743456
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl] formate
CID 101061525
4-[2-(2-bicyclo[2.2.1]hept-5-enyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-1,1,1,10,10,10-hexafluoro-2-methyl-7-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-9-(trifluoromethyl)decane-2,9-diol
CID 58743476
(5S)-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene
CID 59080048
2-[[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 51777258
2-bicyclo[2.2.1]hept-5-enyl 2-(trifluoromethylsulfonylamino)acetate
CID 159476126
[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl] acetate
CID 1268036
CID 177443621
CID 177443621
2-bicyclo[2.2.1]hept-5-enyl methyl carbonate
CID 19379180
(1R)-bicyclo[2.2.1]hept-5-en-2-ol
CID 67822008

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,4,4,4-hexafluoro-2,3-bis(trifluoromethyl)butan-2-ol?
The IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,4,4,4-hexafluoro-2,3-bis(trifluoromethyl)butan-2-ol (CID 58743430) is 3-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,4,4,4-hexafluoro-2,3-bis(trifluoromethyl)butan-2-ol.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,4,4,4-hexafluoro-2,3-bis(trifluoromethyl)butan-2-ol?
The canonical SMILES for 3-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,4,4,4-hexafluoro-2,3-bis(trifluoromethyl)butan-2-ol is OC(C(F)(F)F)(C(F)(F)F)C(OC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,4,4,4-hexafluoro-2,3-bis(trifluoromethyl)butan-2-ol?
The InChIKey is OSBGTYCWAYUUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F12O2/c14-10(15,16)8(26,11(17,18)19)9(12(20,21)22,13(23,24)25)27-7-4-5-1-2-6(7)3-5/h1-2,5-7,26H,3-4H2.
What are the key properties of 3-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,4,4,4-hexafluoro-2,3-bis(trifluoromethyl)butan-2-ol?
3-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,4,4,4-hexafluoro-2,3-bis(trifluoromethyl)butan-2-ol has a molecular weight of 426.20 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]hept-5-enyloxy)-1,1,1,4,4,4-hexafluoro-2,3-bis(trifluoromethyl)butan-2-ol is sourced from PubChem (CID 58743430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).