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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Related Compounds

3-(Bicyclo[2.2.1]hept-5-EN-2-YL)-1,1,1-trifluoro-2-(trifluoromethyl)propan-2-OL
CID 21360390
2-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11565312
3-(2-Bicyclo[2.2.1]hept-5-enyl)-2,2,4,4-tetrafluoropentan-3-ol
CID 20734469
5-[3,3,3-Trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene
CID 20743866
3,3,4-Trifluoro-4-(trifluoromethoxy)tricyclo[4.2.1.02,5]non-7-ene
CID 20754261
5-[3,3,3-Trifluoro-2-(methoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]hept-2-ene
CID 20813309
1-Fluoro-2-[2-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl]propan-2-ol
CID 21018011
2-(2-Bicyclo[2.2.1]hept-5-enyl)-3,3-difluoro-4-(trifluoromethyl)hexane-2,4-diol
CID 21018014
4-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2-methoxypentane-2,4-diol
CID 21018021
4-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2-methylpentane-2,4-diol
CID 21018022
2-(2,3,3-Trifluorobicyclo[2.2.1]hepta-5-ene-2-yl)-1,1,1,3,3,3-hexafluoropropane-2-ol
CID 21062400
5-[3,3,3-Trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene
CID 21301221

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).