(5S)-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene

C12H14F6O — CID 59080048

IUPAC(5S)-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene
SMILESCC(CO[C@H]1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6O/c1-10(11(13,14)15,12(16,17)18)6-19-9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-6H2,1H3/t7?,8?,9-/m0/s1
InChIKeySDFLHCFKARDNCX-HACHORDNSA-N
MW288.23 g/mol
LogP4.10
Rot. Bonds3

About (5S)-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene

(5S)-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene (PubChem CID 59080048) has the molecular formula C12H14F6O and a molecular weight of 288.23 g/mol. Its IUPAC name is (5S)-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(5S)-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene
PubChem CID59080048
Molecular FormulaC12H14F6O
Molecular Weight288.23 g/mol
Exact Mass288.09
IUPAC Name(5S)-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene
SMILESCC(CO[C@H]1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14F6O/c1-10(11(13,14)15,12(16,17)18)6-19-9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-6H2,1H3/t7?,8?,9-/m0/s1
InChIKeySDFLHCFKARDNCX-HACHORDNSA-N
XLogP4.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 54.10
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 (5S)-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of (5S)-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene (CID 59080048) is (5S)-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (5S)-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (5S)-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene is CC(CO[C@H]1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (5S)-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene?
The InChIKey is SDFLHCFKARDNCX-HACHORDNSA-N. The full InChI is InChI=1S/C12H14F6O/c1-10(11(13,14)15,12(16,17)18)6-19-9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-6H2,1H3/t7?,8?,9-/m0/s1.
What are the key properties of (5S)-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene?
(5S)-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene has a molecular weight of 288.23 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 59080048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).