4-ethoxy-5,5-difluoro-1,1,3,3-tetramethylazepan-1-ium

C12H24F2NO+ — CID 123245386

IUPAC4-ethoxy-5,5-difluoro-1,1,3,3-tetramethylazepan-1-ium
SMILESCCOC1C(C)(C)C[N+](C)(C)CCC1(F)F
InChIInChI=1S/C12H24F2NO/c1-6-16-10-11(2,3)9-15(4,5)8-7-12(10,13)14/h10H,6-9H2,1-5H3/q+1
InChIKeyBJHUHPOQRGVCTF-UHFFFAOYSA-N
MW236.33 g/mol
LogP2.53
Rot. Bonds2

About 4-ethoxy-5,5-difluoro-1,1,3,3-tetramethylazepan-1-ium

4-ethoxy-5,5-difluoro-1,1,3,3-tetramethylazepan-1-ium (PubChem CID 123245386) has the molecular formula C12H24F2NO+ and a molecular weight of 236.33 g/mol. Its IUPAC name is 4-ethoxy-5,5-difluoro-1,1,3,3-tetramethylazepan-1-ium.

Molecular Properties

Compound Name4-ethoxy-5,5-difluoro-1,1,3,3-tetramethylazepan-1-ium
PubChem CID123245386
Molecular FormulaC12H24F2NO+
Molecular Weight236.33 g/mol
Exact Mass236.18
IUPAC Name4-ethoxy-5,5-difluoro-1,1,3,3-tetramethylazepan-1-ium
SMILESCCOC1C(C)(C)C[N+](C)(C)CCC1(F)F
InChIInChI=1S/C12H24F2NO/c1-6-16-10-11(2,3)9-15(4,5)8-7-12(10,13)14/h10H,6-9H2,1-5H3/q+1
InChIKeyBJHUHPOQRGVCTF-UHFFFAOYSA-N
XLogP2.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-Fluoro-1-methyl-4-propan-2-yloxyazepane
CID 58303735
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-[1,2-Difluoro-3-(3,3,4,5-tetrafluoropentan-2-yloxy)-2-(trifluoromethyl)butyl]azepane
CID 130418421
1-[1,2,2-Trifluoro-3-(3,3,4,5,5,5-hexafluoropentan-2-yloxy)pentyl]-3,6-bis(trifluoromethyl)azepane
CID 145366182
1-Ethyl-4-(2-fluoroethoxy)azepane
CID 155452130
4-(2-Fluoroethoxy)-1-(2-methylbutan-2-yl)azepane
CID 155452183
4-(2-Fluoroethoxy)-1-methylazepane
CID 167279623
4-Tert-butyl-3,3-difluoro-1-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]azepane
CID 169289987
1-(2,2-Difluoroethyl)-4-methoxyazepane
CID 130709063
1-(2,2-Difluoroethyl)-6,6-dimethylazepan-4-ol
CID 130891626

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5,5-difluoro-1,1,3,3-tetramethylazepan-1-ium?
The IUPAC name of 4-ethoxy-5,5-difluoro-1,1,3,3-tetramethylazepan-1-ium (CID 123245386) is 4-ethoxy-5,5-difluoro-1,1,3,3-tetramethylazepan-1-ium.
What is the SMILES notation for 4-ethoxy-5,5-difluoro-1,1,3,3-tetramethylazepan-1-ium?
The canonical SMILES for 4-ethoxy-5,5-difluoro-1,1,3,3-tetramethylazepan-1-ium is CCOC1C(C)(C)C[N+](C)(C)CCC1(F)F.
What is the InChIKey of 4-ethoxy-5,5-difluoro-1,1,3,3-tetramethylazepan-1-ium?
The InChIKey is BJHUHPOQRGVCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F2NO/c1-6-16-10-11(2,3)9-15(4,5)8-7-12(10,13)14/h10H,6-9H2,1-5H3/q+1.
What are the key properties of 4-ethoxy-5,5-difluoro-1,1,3,3-tetramethylazepan-1-ium?
4-ethoxy-5,5-difluoro-1,1,3,3-tetramethylazepan-1-ium has a molecular weight of 236.33 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5,5-difluoro-1,1,3,3-tetramethylazepan-1-ium is sourced from PubChem (CID 123245386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).