5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene

C15H20F6O — CID 20743866

IUPAC5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene
SMILESCC(C)(C)OC(CC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H20F6O/c1-12(2,3)22-13(14(16,17)18,15(19,20)21)8-11-7-9-4-5-10(11)6-9/h4-5,9-11H,6-8H2,1-3H3
InChIKeyDNXVIHYYKVWQCD-UHFFFAOYSA-N
MW330.31 g/mol
LogP5.27
Rot. Bonds3

About 5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene

5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene (PubChem CID 20743866) has the molecular formula C15H20F6O and a molecular weight of 330.31 g/mol. Its IUPAC name is 5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene
PubChem CID20743866
Molecular FormulaC15H20F6O
Molecular Weight330.31 g/mol
Exact Mass330.14
IUPAC Name5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene
SMILESCC(C)(C)OC(CC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H20F6O/c1-12(2,3)22-13(14(16,17)18,15(19,20)21)8-11-7-9-4-5-10(11)6-9/h4-5,9-11H,6-8H2,1-3H3
InChIKeyDNXVIHYYKVWQCD-UHFFFAOYSA-N
XLogP5.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.31
LogP ≤ 55.27
H-Bond Donors ≤ 50
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 5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene (CID 20743866) is 5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene is CC(C)(C)OC(CC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene?
The InChIKey is DNXVIHYYKVWQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F6O/c1-12(2,3)22-13(14(16,17)18,15(19,20)21)8-11-7-9-4-5-10(11)6-9/h4-5,9-11H,6-8H2,1-3H3.
What are the key properties of 5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene?
5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene has a molecular weight of 330.31 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 20743866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).