3-[2-(2-bicyclo[2.2.1]heptanyl)prop-2-enyl]-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol

C17H17F11O — CID 23591016

IUPAC3-[2-(2-bicyclo[2.2.1]heptanyl)prop-2-enyl]-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol
SMILESC=C(CC(C(F)(F)C(F)=C(F)F)C(O)(C(F)(F)F)C(F)(F)F)C1CC2CCC1C2
InChIInChI=1S/C17H17F11O/c1-7(10-6-8-2-3-9(10)5-8)4-11(14(21,22)12(18)13(19)20)15(29,16(23,24)25)17(26,27)28/h8-11,29H,1-6H2
InChIKeyGCTTUYTYKGWRBJ-UHFFFAOYSA-N
MW446.30 g/mol
LogP6.55
Rot. Bonds6

About 3-[2-(2-bicyclo[2.2.1]heptanyl)prop-2-enyl]-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol

3-[2-(2-bicyclo[2.2.1]heptanyl)prop-2-enyl]-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol (PubChem CID 23591016) has the molecular formula C17H17F11O and a molecular weight of 446.30 g/mol. Its IUPAC name is 3-[2-(2-bicyclo[2.2.1]heptanyl)prop-2-enyl]-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol.

Molecular Properties

Compound Name3-[2-(2-bicyclo[2.2.1]heptanyl)prop-2-enyl]-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol
PubChem CID23591016
Molecular FormulaC17H17F11O
Molecular Weight446.30 g/mol
Exact Mass446.11
IUPAC Name3-[2-(2-bicyclo[2.2.1]heptanyl)prop-2-enyl]-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol
SMILESC=C(CC(C(F)(F)C(F)=C(F)F)C(O)(C(F)(F)F)C(F)(F)F)C1CC2CCC1C2
InChIInChI=1S/C17H17F11O/c1-7(10-6-8-2-3-9(10)5-8)4-11(14(21,22)12(18)13(19)20)15(29,16(23,24)25)17(26,27)28/h8-11,29H,1-6H2
InChIKeyGCTTUYTYKGWRBJ-UHFFFAOYSA-N
XLogP6.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.30
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[2-(2-bicyclo[2.2.1]heptanyl)prop-2-enyl]-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol with MolForge

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Related Compounds

1-[5,6-Dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]ethenol
CID 20593675
Carbanide;2-[(3-ethenyl-5-methyl-8-tricyclo[5.2.1.02,6]decanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;yttrium
CID 20759719
4-(1-Ethenyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,2,2,3,3,5,5,6,6,7,7,7-tetradecafluoroheptan-4-ol
CID 23405288
3-(2-Ethenyl-1-bicyclo[2.2.1]heptanyl)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-ol
CID 23405289
3-(4-Ethenyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-ol
CID 23405290
3-(6-Ethenyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,2,2,4,4,5,5,5-decafluoropentan-3-ol
CID 23405292
2-(1-Ethenyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 23405295
2-(2-Ethenyl-1-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 23405297
2-(4-Ethenyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 23405300
2-(5-Ethenyl-2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 23405302
2-(1-Ethenyl-2-bicyclo[2.2.1]heptanyl)-3,3,4,4,4-pentafluorobutan-2-ol
CID 23405447
2-(4-Ethenyl-2-bicyclo[2.2.1]heptanyl)-3,3,4,4,5,5,6,6,6-nonafluorohexan-2-ol
CID 23405450

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bicyclo[2.2.1]heptanyl)prop-2-enyl]-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol?
The IUPAC name of 3-[2-(2-bicyclo[2.2.1]heptanyl)prop-2-enyl]-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol (CID 23591016) is 3-[2-(2-bicyclo[2.2.1]heptanyl)prop-2-enyl]-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol.
What is the SMILES notation for 3-[2-(2-bicyclo[2.2.1]heptanyl)prop-2-enyl]-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol?
The canonical SMILES for 3-[2-(2-bicyclo[2.2.1]heptanyl)prop-2-enyl]-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol is C=C(CC(C(F)(F)C(F)=C(F)F)C(O)(C(F)(F)F)C(F)(F)F)C1CC2CCC1C2.
What is the InChIKey of 3-[2-(2-bicyclo[2.2.1]heptanyl)prop-2-enyl]-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol?
The InChIKey is GCTTUYTYKGWRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F11O/c1-7(10-6-8-2-3-9(10)5-8)4-11(14(21,22)12(18)13(19)20)15(29,16(23,24)25)17(26,27)28/h8-11,29H,1-6H2.
What are the key properties of 3-[2-(2-bicyclo[2.2.1]heptanyl)prop-2-enyl]-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol?
3-[2-(2-bicyclo[2.2.1]heptanyl)prop-2-enyl]-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol has a molecular weight of 446.30 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bicyclo[2.2.1]heptanyl)prop-2-enyl]-1,1,1,4,4,5,6,6-octafluoro-2-(trifluoromethyl)hex-5-en-2-ol is sourced from PubChem (CID 23591016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).