3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-ol;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate

C26H30F12O4 — CID 158628130

IUPAC3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-ol;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2)C(F)(F)F.CC(O)(CC1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C15H15F9O3.C11H15F3O/c1-6(13(16,17)18)11(25)27-10-4-7-2-8(9(10)3-7)5-12(26,14(19,20)21)15(22,23)24;1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7/h7-10,26H,1-5H2;2-3,7-9,15H,4-6H2,1H3
InChIKeyHYVTXBKZNQWYFB-UHFFFAOYSA-N
MW634.50 g/mol
LogP7.21
Rot. Bonds6

About 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-ol;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate

3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-ol;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 158628130) has the molecular formula C26H30F12O4 and a molecular weight of 634.50 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-ol;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-ol;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID158628130
Molecular FormulaC26H30F12O4
Molecular Weight634.50 g/mol
Exact Mass634.20
IUPAC Name3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-ol;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2)C(F)(F)F.CC(O)(CC1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C15H15F9O3.C11H15F3O/c1-6(13(16,17)18)11(25)27-10-4-7-2-8(9(10)3-7)5-12(26,14(19,20)21)15(22,23)24;1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7/h7-10,26H,1-5H2;2-3,7-9,15H,4-6H2,1H3
InChIKeyHYVTXBKZNQWYFB-UHFFFAOYSA-N
XLogP7.21
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.50
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-ol;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-ol;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-ol;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate (CID 158628130) is 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-ol;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-ol;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-ol;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2)C(F)(F)F.CC(O)(CC1CC2C=CC1C2)C(F)(F)F.
What is the InChIKey of 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-ol;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is HYVTXBKZNQWYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F9O3.C11H15F3O/c1-6(13(16,17)18)11(25)27-10-4-7-2-8(9(10)3-7)5-12(26,14(19,20)21)15(22,23)24;1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7/h7-10,26H,1-5H2;2-3,7-9,15H,4-6H2,1H3.
What are the key properties of 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-ol;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate?
3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-ol;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 634.50 g/mol, XLogP of 7.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-ol;[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 158628130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).