(1S,4R)-1-methyl-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene

C9H6F6O — CID 10586348

IUPAC(1S,4R)-1-methyl-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
SMILESC[C@@]12C=C[C@@H](O1)C(C(F)(F)F)=C2C(F)(F)F
InChIInChI=1S/C9H6F6O/c1-7-3-2-4(16-7)5(8(10,11)12)6(7)9(13,14)15/h2-4H,1H3/t4-,7+/m1/s1
InChIKeyBOPHVNCSUPCSMC-FBCQKBJTSA-N
MW244.13 g/mol
LogP3.13
Rot. Bonds

About (1S,4R)-1-methyl-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene

(1S,4R)-1-methyl-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene (PubChem CID 10586348) has the molecular formula C9H6F6O and a molecular weight of 244.13 g/mol. Its IUPAC name is (1S,4R)-1-methyl-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name(1S,4R)-1-methyl-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
PubChem CID10586348
Molecular FormulaC9H6F6O
Molecular Weight244.13 g/mol
Exact Mass244.03
IUPAC Name(1S,4R)-1-methyl-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
SMILESC[C@@]12C=C[C@@H](O1)C(C(F)(F)F)=C2C(F)(F)F
InChIInChI=1S/C9H6F6O/c1-7-3-2-4(16-7)5(8(10,11)12)6(7)9(13,14)15/h2-4H,1H3/t4-,7+/m1/s1
InChIKeyBOPHVNCSUPCSMC-FBCQKBJTSA-N
XLogP3.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.13
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,4R)-1-methyl-2,3-bis(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-Methyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
CID 20679312
2-Methyl-6-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
CID 143700753
1-(Trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
CID 153696467
6-Methyl-6-propan-2-yloxy-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 173055796
3-(Difluoromethoxy)-1-methyl-3-(trifluoromethyl)cyclohexa-1,4-diene
CID 173055891
(1S,4R)-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
CID 10704612
2-Methyl-6,6-bis(trifluoromethyl)-2,5-dihydropyran
CID 14898815
2-(Trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
CID 121234828
6,7-Bis(trifluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-diene
CID 147299245
1,2,3-Trimethyl-7-oxabicyclo[2.2.1]hepta-2,5-diene
CID 59083059

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1-methyl-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of (1S,4R)-1-methyl-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene (CID 10586348) is (1S,4R)-1-methyl-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for (1S,4R)-1-methyl-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for (1S,4R)-1-methyl-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene is C[C@@]12C=C[C@@H](O1)C(C(F)(F)F)=C2C(F)(F)F.
What is the InChIKey of (1S,4R)-1-methyl-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is BOPHVNCSUPCSMC-FBCQKBJTSA-N. The full InChI is InChI=1S/C9H6F6O/c1-7-3-2-4(16-7)5(8(10,11)12)6(7)9(13,14)15/h2-4H,1H3/t4-,7+/m1/s1.
What are the key properties of (1S,4R)-1-methyl-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene?
(1S,4R)-1-methyl-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 244.13 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1-methyl-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 10586348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).