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

C15H20F6O3 — CID 89364893

IUPAC(5S)-5-[3,3,3-trifluoro-2-(2-methoxypropoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene
SMILESCOC(C)COC(CO[C@H]1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H20F6O3/c1-9(22-2)7-24-13(14(16,17)18,15(19,20)21)8-23-12-6-10-3-4-11(12)5-10/h3-4,9-12H,5-8H2,1-2H3/t9?,10?,11?,12-/m0/s1
InChIKeyMYXWYKDBHSHGPO-ROAFRPBMSA-N
MW362.31 g/mol
LogP3.88
Rot. Bonds7

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

(5S)-5-[3,3,3-trifluoro-2-(2-methoxypropoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene (PubChem CID 89364893) has the molecular formula C15H20F6O3 and a molecular weight of 362.31 g/mol. Its IUPAC name is (5S)-5-[3,3,3-trifluoro-2-(2-methoxypropoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(5S)-5-[3,3,3-trifluoro-2-(2-methoxypropoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene
PubChem CID89364893
Molecular FormulaC15H20F6O3
Molecular Weight362.31 g/mol
Exact Mass362.13
IUPAC Name(5S)-5-[3,3,3-trifluoro-2-(2-methoxypropoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene
SMILESCOC(C)COC(CO[C@H]1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H20F6O3/c1-9(22-2)7-24-13(14(16,17)18,15(19,20)21)8-23-12-6-10-3-4-11(12)5-10/h3-4,9-12H,5-8H2,1-2H3/t9?,10?,11?,12-/m0/s1
InChIKeyMYXWYKDBHSHGPO-ROAFRPBMSA-N
XLogP3.88
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-methoxypropoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene?
The IUPAC name of (5S)-5-[3,3,3-trifluoro-2-(2-methoxypropoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene (CID 89364893) is (5S)-5-[3,3,3-trifluoro-2-(2-methoxypropoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (5S)-5-[3,3,3-trifluoro-2-(2-methoxypropoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (5S)-5-[3,3,3-trifluoro-2-(2-methoxypropoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene is COC(C)COC(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-(2-methoxypropoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene?
The InChIKey is MYXWYKDBHSHGPO-ROAFRPBMSA-N. The full InChI is InChI=1S/C15H20F6O3/c1-9(22-2)7-24-13(14(16,17)18,15(19,20)21)8-23-12-6-10-3-4-11(12)5-10/h3-4,9-12H,5-8H2,1-2H3/t9?,10?,11?,12-/m0/s1.
What are the key properties of (5S)-5-[3,3,3-trifluoro-2-(2-methoxypropoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene?
(5S)-5-[3,3,3-trifluoro-2-(2-methoxypropoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene has a molecular weight of 362.31 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3,3,3-trifluoro-2-(2-methoxypropoxy)-2-(trifluoromethyl)propoxy]bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 89364893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).