4,5-bis(trifluoromethyl)oxepine

C8H4F6O — CID 134989132

IUPAC4,5-bis(trifluoromethyl)oxepine
SMILESFC(F)(F)C1=C(C(F)(F)F)C=COC=C1
InChIInChI=1S/C8H4F6O/c9-7(10,11)5-1-3-15-4-2-6(5)8(12,13)14/h1-4H
InChIKeyRLPTVNKCZWHBAQ-UHFFFAOYSA-N
MW230.11 g/mol
LogP3.47
Rot. Bonds

About 4,5-bis(trifluoromethyl)oxepine

4,5-bis(trifluoromethyl)oxepine (PubChem CID 134989132) has the molecular formula C8H4F6O and a molecular weight of 230.11 g/mol. Its IUPAC name is 4,5-bis(trifluoromethyl)oxepine.

Molecular Properties

Compound Name4,5-bis(trifluoromethyl)oxepine
PubChem CID134989132
Molecular FormulaC8H4F6O
Molecular Weight230.11 g/mol
Exact Mass230.02
IUPAC Name4,5-bis(trifluoromethyl)oxepine
SMILESFC(F)(F)C1=C(C(F)(F)F)C=COC=C1
InChIInChI=1S/C8H4F6O/c9-7(10,11)5-1-3-15-4-2-6(5)8(12,13)14/h1-4H
InChIKeyRLPTVNKCZWHBAQ-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

3,6-Bis(trifluoromethyl)oxepine
CID 134915403
3,4,4,4-Tetrafluoro-1-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)but-1-enoxy]-3-(trifluoromethyl)but-1-ene
CID 91533350
(3Z)-4-ethenoxy-3-(trifluoromethyl)penta-1,3-diene
CID 144770641

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(trifluoromethyl)oxepine?
The IUPAC name of 4,5-bis(trifluoromethyl)oxepine (CID 134989132) is 4,5-bis(trifluoromethyl)oxepine.
What is the SMILES notation for 4,5-bis(trifluoromethyl)oxepine?
The canonical SMILES for 4,5-bis(trifluoromethyl)oxepine is FC(F)(F)C1=C(C(F)(F)F)C=COC=C1.
What is the InChIKey of 4,5-bis(trifluoromethyl)oxepine?
The InChIKey is RLPTVNKCZWHBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F6O/c9-7(10,11)5-1-3-15-4-2-6(5)8(12,13)14/h1-4H.
What are the key properties of 4,5-bis(trifluoromethyl)oxepine?
4,5-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 4,5-bis(trifluoromethyl)oxepine is sourced from PubChem (CID 134989132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).