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

C8H4F6O — CID 10704612

IUPAC(1S,4R)-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
SMILESFC(F)(F)C1=C(C(F)(F)F)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C8H4F6O/c9-7(10,11)5-3-1-2-4(15-3)6(5)8(12,13)14/h1-4H/t3-,4+
InChIKeyMGVLQGGDEXTVKS-ZXZARUISSA-N
MW230.11 g/mol
LogP2.74
Rot. Bonds

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

(1S,4R)-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene (PubChem CID 10704612) has the molecular formula C8H4F6O and a molecular weight of 230.11 g/mol. Its IUPAC name is (1S,4R)-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name(1S,4R)-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
PubChem CID10704612
Molecular FormulaC8H4F6O
Molecular Weight230.11 g/mol
Exact Mass230.02
IUPAC Name(1S,4R)-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
SMILESFC(F)(F)C1=C(C(F)(F)F)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C8H4F6O/c9-7(10,11)5-3-1-2-4(15-3)6(5)8(12,13)14/h1-4H/t3-,4+
InChIKeyMGVLQGGDEXTVKS-ZXZARUISSA-N
XLogP2.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.11
LogP ≤ 52.74
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

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
5,6-Bis(difluoromethylidene)-7-oxabicyclo[2.2.1]hept-2-ene
CID 135005108
2,3,5,6-Tetrakis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
CID 15259501
1-Bromo-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
CID 85223808
2-Methyl-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
CID 20679312
2-(2,2,2-Trifluoroethyl)-2,5-dihydrofuran
CID 23542326
1,1,1,6,6,6-Hexafluoro-4-(1,1,1,6,6,6-hexafluorohex-4-en-3-yloxy)hex-2-ene
CID 141454662
1,1,1,5,5,5-Hexafluoro-4-(1,1,1,5,5,5-hexafluoropent-3-en-2-yloxy)pent-2-ene
CID 141454665
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
(1S,4R)-1-methyl-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
CID 10586348

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of (1S,4R)-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene (CID 10704612) is (1S,4R)-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for (1S,4R)-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for (1S,4R)-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene is FC(F)(F)C1=C(C(F)(F)F)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1S,4R)-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is MGVLQGGDEXTVKS-ZXZARUISSA-N. The full InChI is InChI=1S/C8H4F6O/c9-7(10,11)5-3-1-2-4(15-3)6(5)8(12,13)14/h1-4H/t3-,4+.
What are the key properties of (1S,4R)-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene?
(1S,4R)-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 230.11 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 10704612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).