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

C17H19F9O — CID 23591024

IUPAC3-[2-(2-bicyclo[2.2.1]heptanyl)prop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol
SMILESC=C(CC(CC(F)=C(F)F)C(O)(C(F)(F)F)C(F)(F)F)C1CC2CCC1C2
InChIInChI=1S/C17H19F9O/c1-8(12-6-9-2-3-10(12)5-9)4-11(7-13(18)14(19)20)15(27,16(21,22)23)17(24,25)26/h9-12,27H,1-7H2
InChIKeyJUTSWHRRKLYQFH-UHFFFAOYSA-N
MW410.32 g/mol
LogP6.31
Rot. Bonds6

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

3-[2-(2-bicyclo[2.2.1]heptanyl)prop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol (PubChem CID 23591024) has the molecular formula C17H19F9O and a molecular weight of 410.32 g/mol. Its IUPAC name is 3-[2-(2-bicyclo[2.2.1]heptanyl)prop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol.

Molecular Properties

Compound Name3-[2-(2-bicyclo[2.2.1]heptanyl)prop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol
PubChem CID23591024
Molecular FormulaC17H19F9O
Molecular Weight410.32 g/mol
Exact Mass410.13
IUPAC Name3-[2-(2-bicyclo[2.2.1]heptanyl)prop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol
SMILESC=C(CC(CC(F)=C(F)F)C(O)(C(F)(F)F)C(F)(F)F)C1CC2CCC1C2
InChIInChI=1S/C17H19F9O/c1-8(12-6-9-2-3-10(12)5-9)4-11(7-13(18)14(19)20)15(27,16(21,22)23)17(24,25)26/h9-12,27H,1-7H2
InChIKeyJUTSWHRRKLYQFH-UHFFFAOYSA-N
XLogP6.31
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.32
LogP ≤ 56.31
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 3-[2-(2-bicyclo[2.2.1]heptanyl)prop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol?
The IUPAC name of 3-[2-(2-bicyclo[2.2.1]heptanyl)prop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol (CID 23591024) is 3-[2-(2-bicyclo[2.2.1]heptanyl)prop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol.
What is the SMILES notation for 3-[2-(2-bicyclo[2.2.1]heptanyl)prop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol?
The canonical SMILES for 3-[2-(2-bicyclo[2.2.1]heptanyl)prop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol is C=C(CC(CC(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]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol?
The InChIKey is JUTSWHRRKLYQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F9O/c1-8(12-6-9-2-3-10(12)5-9)4-11(7-13(18)14(19)20)15(27,16(21,22)23)17(24,25)26/h9-12,27H,1-7H2.
What are the key properties of 3-[2-(2-bicyclo[2.2.1]heptanyl)prop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol?
3-[2-(2-bicyclo[2.2.1]heptanyl)prop-2-enyl]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol has a molecular weight of 410.32 g/mol, XLogP of 6.31, 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]-1,1,1,5,6,6-hexafluoro-2-(trifluoromethyl)hex-5-en-2-ol is sourced from PubChem (CID 23591024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).