4-ethoxy-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one

C13H23F3N2O2 — CID 78879909

IUPAC4-ethoxy-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCCOCCCC(=O)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H23F3N2O2/c1-2-20-10-3-5-12(19)18-7-4-6-17(8-9-18)11-13(14,15)16/h2-11H2,1H3
InChIKeyJIUKMFLQGBWSKB-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.90
Rot. Bonds6

About 4-ethoxy-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one

4-ethoxy-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one (PubChem CID 78879909) has the molecular formula C13H23F3N2O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-ethoxy-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name4-ethoxy-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one
PubChem CID78879909
Molecular FormulaC13H23F3N2O2
Molecular Weight296.33 g/mol
Exact Mass296.17
IUPAC Name4-ethoxy-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one
SMILESCCOCCCC(=O)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H23F3N2O2/c1-2-20-10-3-5-12(19)18-7-4-6-17(8-9-18)11-13(14,15)16/h2-11H2,1H3
InChIKeyJIUKMFLQGBWSKB-UHFFFAOYSA-N
XLogP1.90
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one
CID 78881730
4-ethoxy-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78876375
1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 71782652
3-amino-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 119844331
5-oxo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoic acid
CID 43580112
5-(dithiolan-3-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pentan-1-one
CID 78870078
3-(2-ethoxyphenyl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one
CID 55685306
ethane;4-ethoxy-1-(4-propan-2-ylpiperazin-1-yl)butan-1-one
CID 156820072
4-[2-[2-(6-ethoxyhexoxy)ethoxy]ethoxy]-1-(4-methylpiperazin-1-yl)butan-1-one
CID 170000941
6-ethoxy-1-[4-(2-methylpropyl)piperazin-1-yl]hexan-1-one
CID 166112079
3-ethoxy-1-piperidin-1-ylpropan-1-one
CID 63184381
4-amino-1-[4-(2-ethoxyethyl)piperazin-1-yl]butan-1-one
CID 119843365

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 4-ethoxy-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one (CID 78879909) is 4-ethoxy-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 4-ethoxy-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 4-ethoxy-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one is CCOCCCC(=O)N1CCCN(CC(F)(F)F)CC1.
What is the InChIKey of 4-ethoxy-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is JIUKMFLQGBWSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O2/c1-2-20-10-3-5-12(19)18-7-4-6-17(8-9-18)11-13(14,15)16/h2-11H2,1H3.
What are the key properties of 4-ethoxy-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one?
4-ethoxy-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 296.33 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 78879909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).