1-(2,2-difluoroethyl)-4-methoxyazepane

C9H17F2NO — CID 130709063

IUPAC1-(2,2-difluoroethyl)-4-methoxyazepane
SMILESCOC1CCCN(CC(F)F)CC1
InChIInChI=1S/C9H17F2NO/c1-13-8-3-2-5-12(6-4-8)7-9(10)11/h8-9H,2-7H2,1H3
InChIKeyAAGNNHPYXAAGTL-UHFFFAOYSA-N
MW193.24 g/mol
LogP1.75
Rot. Bonds3

About 1-(2,2-difluoroethyl)-4-methoxyazepane

1-(2,2-difluoroethyl)-4-methoxyazepane (PubChem CID 130709063) has the molecular formula C9H17F2NO and a molecular weight of 193.24 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-4-methoxyazepane.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-4-methoxyazepane
PubChem CID130709063
Molecular FormulaC9H17F2NO
Molecular Weight193.24 g/mol
Exact Mass193.13
IUPAC Name1-(2,2-difluoroethyl)-4-methoxyazepane
SMILESCOC1CCCN(CC(F)F)CC1
InChIInChI=1S/C9H17F2NO/c1-13-8-3-2-5-12(6-4-8)7-9(10)11/h8-9H,2-7H2,1H3
InChIKeyAAGNNHPYXAAGTL-UHFFFAOYSA-N
XLogP1.75
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.24
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Fluoro-1-methyl-4-propan-2-yloxyazepane
CID 58303735
4-Fluoro-4-methoxy-1-methylazepane
CID 89888255
5,5-Difluoro-1-methylazepan-4-ol
CID 105530296
3,3-Difluoro-1-methylazepan-4-ol
CID 118230261
4-Ethoxy-5,5-difluoro-1,1,3,3-tetramethylazepan-1-ium
CID 123245386
1-(2,2,2-Trifluoroethyl)azepan-4-ol
CID 126993466
1-[1,2,2-Trifluoro-3-(2,2,3,4,4,4-hexafluorobutoxy)propyl]azepane
CID 130418354
1-[1,2,2-Trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)butyl]azepane
CID 130418396
1-[1,2-Difluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]azepane
CID 130418404
1-[1,1,1,3,3-pentafluoro-4-[(4R)-3,3,4,5,5,5-hexafluoropentan-2-yl]oxypentan-2-yl]azepane
CID 130418409
1-[1,1,1,3,3-Pentafluoro-4-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentan-2-yl]azepane
CID 130418412
1-[1,2-Difluoro-3-(3,3,4,5-tetrafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]azepane
CID 130418421

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-4-methoxyazepane?
The IUPAC name of 1-(2,2-difluoroethyl)-4-methoxyazepane (CID 130709063) is 1-(2,2-difluoroethyl)-4-methoxyazepane.
What is the SMILES notation for 1-(2,2-difluoroethyl)-4-methoxyazepane?
The canonical SMILES for 1-(2,2-difluoroethyl)-4-methoxyazepane is COC1CCCN(CC(F)F)CC1.
What is the InChIKey of 1-(2,2-difluoroethyl)-4-methoxyazepane?
The InChIKey is AAGNNHPYXAAGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2NO/c1-13-8-3-2-5-12(6-4-8)7-9(10)11/h8-9H,2-7H2,1H3.
What are the key properties of 1-(2,2-difluoroethyl)-4-methoxyazepane?
1-(2,2-difluoroethyl)-4-methoxyazepane has a molecular weight of 193.24 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-4-methoxyazepane is sourced from PubChem (CID 130709063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).