7-(1,1-difluoroethyl)-2-ethyl-4-methoxy-2H-azepine

C11H15F2NO — CID 123307217

IUPAC7-(1,1-difluoroethyl)-2-ethyl-4-methoxy-2H-azepine
SMILESCCC1C=C(OC)C=CC(C(C)(F)F)=N1
InChIInChI=1S/C11H15F2NO/c1-4-8-7-9(15-3)5-6-10(14-8)11(2,12)13/h5-8H,4H2,1-3H3
InChIKeyHPMNMZHYMIRRNZ-UHFFFAOYSA-N
MW215.24 g/mol
LogP2.96
Rot. Bonds3

About 7-(1,1-difluoroethyl)-2-ethyl-4-methoxy-2H-azepine

7-(1,1-difluoroethyl)-2-ethyl-4-methoxy-2H-azepine (PubChem CID 123307217) has the molecular formula C11H15F2NO and a molecular weight of 215.24 g/mol. Its IUPAC name is 7-(1,1-difluoroethyl)-2-ethyl-4-methoxy-2H-azepine.

Molecular Properties

Compound Name7-(1,1-difluoroethyl)-2-ethyl-4-methoxy-2H-azepine
PubChem CID123307217
Molecular FormulaC11H15F2NO
Molecular Weight215.24 g/mol
Exact Mass215.11
IUPAC Name7-(1,1-difluoroethyl)-2-ethyl-4-methoxy-2H-azepine
SMILESCCC1C=C(OC)C=CC(C(C)(F)F)=N1
InChIInChI=1S/C11H15F2NO/c1-4-8-7-9(15-3)5-6-10(14-8)11(2,12)13/h5-8H,4H2,1-3H3
InChIKeyHPMNMZHYMIRRNZ-UHFFFAOYSA-N
XLogP2.96
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.24
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-6-(trifluoromethoxy)-3H-azepine
CID 143349983
(3E)-1,1-difluoro-4-methoxy-N-methylhexa-3,5-dien-2-imine
CID 142928979
1-(2-ethyl-4-methoxy-2H-azepin-7-yl)ethanone
CID 123585439
(3E)-1,1-difluoro-4-methoxy-N-methylhexa-3,5-dien-2-imine;ethane
CID 142928978
4-Methoxy-7-azabicyclo[4.1.0]hepta-1(7),2,4-triene
CID 102402600

Frequently Asked Questions

What is the IUPAC name of 7-(1,1-difluoroethyl)-2-ethyl-4-methoxy-2H-azepine?
The IUPAC name of 7-(1,1-difluoroethyl)-2-ethyl-4-methoxy-2H-azepine (CID 123307217) is 7-(1,1-difluoroethyl)-2-ethyl-4-methoxy-2H-azepine.
What is the SMILES notation for 7-(1,1-difluoroethyl)-2-ethyl-4-methoxy-2H-azepine?
The canonical SMILES for 7-(1,1-difluoroethyl)-2-ethyl-4-methoxy-2H-azepine is CCC1C=C(OC)C=CC(C(C)(F)F)=N1.
What is the InChIKey of 7-(1,1-difluoroethyl)-2-ethyl-4-methoxy-2H-azepine?
The InChIKey is HPMNMZHYMIRRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO/c1-4-8-7-9(15-3)5-6-10(14-8)11(2,12)13/h5-8H,4H2,1-3H3.
What are the key properties of 7-(1,1-difluoroethyl)-2-ethyl-4-methoxy-2H-azepine?
7-(1,1-difluoroethyl)-2-ethyl-4-methoxy-2H-azepine has a molecular weight of 215.24 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,1-difluoroethyl)-2-ethyl-4-methoxy-2H-azepine is sourced from PubChem (CID 123307217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).