2-methyl-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene

C8H7F3O — CID 143700753

IUPAC2-methyl-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
SMILESCC1=CC2C=C(C(F)(F)F)C1O2
InChIInChI=1S/C8H7F3O/c1-4-2-5-3-6(7(4)12-5)8(9,10)11/h2-3,5,7H,1H3
InChIKeyNKBFOIRUQDQKKY-UHFFFAOYSA-N
MW176.14 g/mol
LogP2.20
Rot. Bonds

About 2-methyl-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene

2-methyl-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene (PubChem CID 143700753) has the molecular formula C8H7F3O and a molecular weight of 176.14 g/mol. Its IUPAC name is 2-methyl-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name2-methyl-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
PubChem CID143700753
Molecular FormulaC8H7F3O
Molecular Weight176.14 g/mol
Exact Mass176.04
IUPAC Name2-methyl-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
SMILESCC1=CC2C=C(C(F)(F)F)C1O2
InChIInChI=1S/C8H7F3O/c1-4-2-5-3-6(7(4)12-5)8(9,10)11/h2-3,5,7H,1H3
InChIKeyNKBFOIRUQDQKKY-UHFFFAOYSA-N
XLogP2.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.14
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-methyl-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-Bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
CID 13294463
1-Methyl-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
CID 13294464
2,3,5,6-Tetrakis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
CID 15259501
(1E)-1-ethylidene-2-(2,2,2-trifluoroethoxy)cyclopentane
CID 131863587
2-Methyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
CID 20679312
6,6-Difluoro-2,5-dimethyl-2,3-dihydropyran
CID 89393797
2-Tert-butyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
CID 130313851
5-methyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyran
CID 167064335
2-(1,1-Difluoroethyl)-4-methyl-2,5-dihydrofuran
CID 176929414
(1S,4R)-1-methyl-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
CID 10586348
(1S,4R)-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
CID 10704612
4-methyl-2-(trifluoromethyl)-3,6-dihydro-2H-pyran
CID 10942803

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of 2-methyl-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene (CID 143700753) is 2-methyl-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for 2-methyl-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for 2-methyl-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene is CC1=CC2C=C(C(F)(F)F)C1O2.
What is the InChIKey of 2-methyl-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is NKBFOIRUQDQKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O/c1-4-2-5-3-6(7(4)12-5)8(9,10)11/h2-3,5,7H,1H3.
What are the key properties of 2-methyl-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene?
2-methyl-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 176.14 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 143700753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).