methyl 2-(trifluoromethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate

C9H7F3O3 — CID 24851551

IUPACmethyl 2-(trifluoromethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
SMILESCOC(=O)C12OC1C=CC=C2C(F)(F)F
InChIInChI=1S/C9H7F3O3/c1-14-7(13)8-5(9(10,11)12)3-2-4-6(8)15-8/h2-4,6H,1H3
InChIKeyIVQXXIQUYCFLPN-UHFFFAOYSA-N
MW220.15 g/mol
LogP1.36
Rot. Bonds1

About methyl 2-(trifluoromethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate

methyl 2-(trifluoromethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate (PubChem CID 24851551) has the molecular formula C9H7F3O3 and a molecular weight of 220.15 g/mol. Its IUPAC name is methyl 2-(trifluoromethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(trifluoromethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
PubChem CID24851551
Molecular FormulaC9H7F3O3
Molecular Weight220.15 g/mol
Exact Mass220.03
IUPAC Namemethyl 2-(trifluoromethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
SMILESCOC(=O)C12OC1C=CC=C2C(F)(F)F
InChIInChI=1S/C9H7F3O3/c1-14-7(13)8-5(9(10,11)12)3-2-4-6(8)15-8/h2-4,6H,1H3
InChIKeyIVQXXIQUYCFLPN-UHFFFAOYSA-N
XLogP1.36
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Methyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12414263
Tert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12488874
Methyl 6-deuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12414264
Methyl 4-methyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12488876
Methyl 2,6-dideuterio-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 134996809
methyl (1R,6S)-2-(trifluoromethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 15507809
2,2,2-Trifluoro-1-(7-oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)ethanone
CID 162535764
Ethyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 101853750
2-Methylbutan-2-yl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 141058861
2-Methylpentan-2-yl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 141087145
Butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 141311483
Propyl 4-tert-butyl-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 141510008

Frequently Asked Questions

What is the IUPAC name of methyl 2-(trifluoromethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate?
The IUPAC name of methyl 2-(trifluoromethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate (CID 24851551) is methyl 2-(trifluoromethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 2-(trifluoromethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 2-(trifluoromethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate is COC(=O)C12OC1C=CC=C2C(F)(F)F.
What is the InChIKey of methyl 2-(trifluoromethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate?
The InChIKey is IVQXXIQUYCFLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O3/c1-14-7(13)8-5(9(10,11)12)3-2-4-6(8)15-8/h2-4,6H,1H3.
What are the key properties of methyl 2-(trifluoromethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate?
methyl 2-(trifluoromethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate has a molecular weight of 220.15 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(trifluoromethyl)-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate is sourced from PubChem (CID 24851551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).