2,7-diethyl-3,4,5,6-tetrakis(trifluoromethyl)oxepine

C14H10F12O — CID 15740488

IUPAC2,7-diethyl-3,4,5,6-tetrakis(trifluoromethyl)oxepine
SMILESCCC1=C(C(F)(F)F)C(C(F)(F)F)=C(C(F)(F)F)C(C(F)(F)F)=C(CC)O1
InChIInChI=1S/C14H10F12O/c1-3-5-7(11(15,16)17)9(13(21,22)23)10(14(24,25)26)8(12(18,19)20)6(4-2)27-5/h3-4H2,1-2H3
InChIKeyBXOJSOPBJBOUNY-UHFFFAOYSA-N
MW422.21 g/mol
LogP6.89
Rot. Bonds2

About 2,7-diethyl-3,4,5,6-tetrakis(trifluoromethyl)oxepine

2,7-diethyl-3,4,5,6-tetrakis(trifluoromethyl)oxepine (PubChem CID 15740488) has the molecular formula C14H10F12O and a molecular weight of 422.21 g/mol. Its IUPAC name is 2,7-diethyl-3,4,5,6-tetrakis(trifluoromethyl)oxepine.

Molecular Properties

Compound Name2,7-diethyl-3,4,5,6-tetrakis(trifluoromethyl)oxepine
PubChem CID15740488
Molecular FormulaC14H10F12O
Molecular Weight422.21 g/mol
Exact Mass422.05
IUPAC Name2,7-diethyl-3,4,5,6-tetrakis(trifluoromethyl)oxepine
SMILESCCC1=C(C(F)(F)F)C(C(F)(F)F)=C(C(F)(F)F)C(C(F)(F)F)=C(CC)O1
InChIInChI=1S/C14H10F12O/c1-3-5-7(11(15,16)17)9(13(21,22)23)10(14(24,25)26)8(12(18,19)20)6(4-2)27-5/h3-4H2,1-2H3
InChIKeyBXOJSOPBJBOUNY-UHFFFAOYSA-N
XLogP6.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.21
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,7-diethyl-3,4,5,6-tetrakis(trifluoromethyl)oxepine?
The IUPAC name of 2,7-diethyl-3,4,5,6-tetrakis(trifluoromethyl)oxepine (CID 15740488) is 2,7-diethyl-3,4,5,6-tetrakis(trifluoromethyl)oxepine.
What is the SMILES notation for 2,7-diethyl-3,4,5,6-tetrakis(trifluoromethyl)oxepine?
The canonical SMILES for 2,7-diethyl-3,4,5,6-tetrakis(trifluoromethyl)oxepine is CCC1=C(C(F)(F)F)C(C(F)(F)F)=C(C(F)(F)F)C(C(F)(F)F)=C(CC)O1.
What is the InChIKey of 2,7-diethyl-3,4,5,6-tetrakis(trifluoromethyl)oxepine?
The InChIKey is BXOJSOPBJBOUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F12O/c1-3-5-7(11(15,16)17)9(13(21,22)23)10(14(24,25)26)8(12(18,19)20)6(4-2)27-5/h3-4H2,1-2H3.
What are the key properties of 2,7-diethyl-3,4,5,6-tetrakis(trifluoromethyl)oxepine?
2,7-diethyl-3,4,5,6-tetrakis(trifluoromethyl)oxepine has a molecular weight of 422.21 g/mol, XLogP of 6.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diethyl-3,4,5,6-tetrakis(trifluoromethyl)oxepine is sourced from PubChem (CID 15740488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).