2,2,2-trifluoro-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]ethanone

C12H19F3N2O4 — CID 108543737

IUPAC2,2,2-trifluoro-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]ethanone
SMILESCOCCOCC(=O)N1CCCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O4/c1-20-7-8-21-9-10(18)16-3-2-4-17(6-5-16)11(19)12(13,14)15/h2-9H2,1H3
InChIKeySYYRAHVPJPNSTJ-UHFFFAOYSA-N
MW312.29 g/mol
LogP0.27
Rot. Bonds5

About 2,2,2-trifluoro-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]ethanone

2,2,2-trifluoro-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 108543737) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]ethanone
PubChem CID108543737
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name2,2,2-trifluoro-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]ethanone
SMILESCOCCOCC(=O)N1CCCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2O4/c1-20-7-8-21-9-10(18)16-3-2-4-17(6-5-16)11(19)12(13,14)15/h2-9H2,1H3
InChIKeySYYRAHVPJPNSTJ-UHFFFAOYSA-N
XLogP0.27
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone
CID 108543731
3-methoxy-1-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 108543720
1-(azepan-1-yl)-2-(2-methoxyethoxy)ethanone
CID 60716245
1-(azocan-1-yl)-2-(2-methoxyethoxy)ethanone
CID 103601645
2-ethyl-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 108547676
2-(2-methoxyethoxy)-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]ethanone
CID 108547727
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(2-methoxyethoxy)ethanone
CID 108547755
4-[2-(2-methoxyethoxy)acetyl]-N,N-dimethylpiperazine-1-carboxamide
CID 108570063
1-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 56805511
1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
CID 108543721
2-(1-adamantyl)-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108545393
4-[2-(2-methoxyethoxy)acetyl]piperazine-1-sulfonamide
CID 113235213

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]ethanone (CID 108543737) is 2,2,2-trifluoro-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]ethanone is COCCOCC(=O)N1CCCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is SYYRAHVPJPNSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c1-20-7-8-21-9-10(18)16-3-2-4-17(6-5-16)11(19)12(13,14)15/h2-9H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]ethanone?
2,2,2-trifluoro-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 312.29 g/mol, XLogP of 0.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[2-(2-methoxyethoxy)acetyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 108543737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).