3,6-bis(trifluoromethyl)oxepine

C8H4F6O — CID 134915403

IUPAC3,6-bis(trifluoromethyl)oxepine
SMILESFC(F)(F)C1=COC=C(C(F)(F)F)C=C1
InChIInChI=1S/C8H4F6O/c9-7(10,11)5-1-2-6(4-15-3-5)8(12,13)14/h1-4H
InChIKeyDKIWGMUPMFWURW-UHFFFAOYSA-N
MW230.11 g/mol
LogP3.47
Rot. Bonds

About 3,6-bis(trifluoromethyl)oxepine

3,6-bis(trifluoromethyl)oxepine (PubChem CID 134915403) has the molecular formula C8H4F6O and a molecular weight of 230.11 g/mol. Its IUPAC name is 3,6-bis(trifluoromethyl)oxepine.

Molecular Properties

Compound Name3,6-bis(trifluoromethyl)oxepine
PubChem CID134915403
Molecular FormulaC8H4F6O
Molecular Weight230.11 g/mol
Exact Mass230.02
IUPAC Name3,6-bis(trifluoromethyl)oxepine
SMILESFC(F)(F)C1=COC=C(C(F)(F)F)C=C1
InChIInChI=1S/C8H4F6O/c9-7(10,11)5-1-2-6(4-15-3-5)8(12,13)14/h1-4H
InChIKeyDKIWGMUPMFWURW-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4,5-Bis(trifluoromethyl)oxepine
CID 134989132
4-Propyl-2-(trifluoromethyl)oxepine
CID 135172323
2-Fluoro-4-methyl-1-(trifluoromethoxy)cyclohepta-1,3,5-triene
CID 142832251
ethane;(1E,3Z,5Z)-5-ethyl-1-(trifluoromethoxy)hepta-1,3,5-triene
CID 143342367
(3Z,5E)-3-methyl-6-(2,2,2-trifluoroethoxy)octa-1,3,5-triene
CID 144169897
4-Methyl-1-(2,2,2-trifluoroethoxy)cyclohepta-1,3,5-triene
CID 155420259
(3E,5E)-6-methoxy-5-methyl-3-(trifluoromethyl)hepta-1,3,5-triene
CID 162576436
1-Methoxy-2-methyl-4-(trifluoromethyl)cyclohepta-1,3,5-triene
CID 163417386
2-[(E)-2-methoxyethenyl]-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 163702022
(1E,3Z,5E)-4-methyl-1-(trifluoromethoxy)-2-(trifluoromethyl)octa-1,3,5,7-tetraene
CID 164130901
(1E,3Z,5Z)-4-ethenyl-1-(trifluoromethoxy)hepta-1,3,5-triene
CID 173489838
5-[(E)-2-(2,2,2-trifluoroethoxy)ethenyl]-5-(trifluoromethyl)cyclopenta-1,3-diene
CID 10106545

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(trifluoromethyl)oxepine?
The IUPAC name of 3,6-bis(trifluoromethyl)oxepine (CID 134915403) is 3,6-bis(trifluoromethyl)oxepine.
What is the SMILES notation for 3,6-bis(trifluoromethyl)oxepine?
The canonical SMILES for 3,6-bis(trifluoromethyl)oxepine is FC(F)(F)C1=COC=C(C(F)(F)F)C=C1.
What is the InChIKey of 3,6-bis(trifluoromethyl)oxepine?
The InChIKey is DKIWGMUPMFWURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F6O/c9-7(10,11)5-1-2-6(4-15-3-5)8(12,13)14/h1-4H.
What are the key properties of 3,6-bis(trifluoromethyl)oxepine?
3,6-bis(trifluoromethyl)oxepine has a molecular weight of 230.11 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(trifluoromethyl)oxepine is sourced from PubChem (CID 134915403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).