5-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)bicyclo[2.2.1]hept-2-ene

C12H17F3O — CID 22278123

IUPAC5-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)bicyclo[2.2.1]hept-2-ene
SMILESCOC(C)(CC1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C12H17F3O/c1-11(16-2,12(13,14)15)7-10-6-8-3-4-9(10)5-8/h3-4,8-10H,5-7H2,1-2H3
InChIKeyVEIHRIARJICTNT-UHFFFAOYSA-N
MW234.26 g/mol
LogP3.56
Rot. Bonds3

About 5-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)bicyclo[2.2.1]hept-2-ene

5-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)bicyclo[2.2.1]hept-2-ene (PubChem CID 22278123) has the molecular formula C12H17F3O and a molecular weight of 234.26 g/mol. Its IUPAC name is 5-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)bicyclo[2.2.1]hept-2-ene
PubChem CID22278123
Molecular FormulaC12H17F3O
Molecular Weight234.26 g/mol
Exact Mass234.12
IUPAC Name5-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)bicyclo[2.2.1]hept-2-ene
SMILESCOC(C)(CC1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C12H17F3O/c1-11(16-2,12(13,14)15)7-10-6-8-3-4-9(10)5-8/h3-4,8-10H,5-7H2,1-2H3
InChIKeyVEIHRIARJICTNT-UHFFFAOYSA-N
XLogP3.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 53.56
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-methoxy-2-methylpropyl)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)bicyclo[2.2.1]hept-2-ene (CID 22278123) is 5-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)bicyclo[2.2.1]hept-2-ene is COC(C)(CC1CC2C=CC1C2)C(F)(F)F.
What is the InChIKey of 5-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)bicyclo[2.2.1]hept-2-ene?
The InChIKey is VEIHRIARJICTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O/c1-11(16-2,12(13,14)15)7-10-6-8-3-4-9(10)5-8/h3-4,8-10H,5-7H2,1-2H3.
What are the key properties of 5-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)bicyclo[2.2.1]hept-2-ene?
5-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)bicyclo[2.2.1]hept-2-ene has a molecular weight of 234.26 g/mol, XLogP of 3.56, 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-methoxy-2-methylpropyl)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 22278123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).