1-(1,4-diazepan-1-yl)-2-(3,3,3-trifluoropropoxy)ethanone

C10H17F3N2O2 — CID 82956064

IUPAC1-(1,4-diazepan-1-yl)-2-(3,3,3-trifluoropropoxy)ethanone
SMILESO=C(COCCC(F)(F)F)N1CCCNCC1
InChIInChI=1S/C10H17F3N2O2/c11-10(12,13)2-7-17-8-9(16)15-5-1-3-14-4-6-15/h14H,1-8H2
InChIKeyWGCIBWNIZICFGE-UHFFFAOYSA-N
MW254.25 g/mol
LogP0.78
Rot. Bonds4

About 1-(1,4-diazepan-1-yl)-2-(3,3,3-trifluoropropoxy)ethanone

1-(1,4-diazepan-1-yl)-2-(3,3,3-trifluoropropoxy)ethanone (PubChem CID 82956064) has the molecular formula C10H17F3N2O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-(3,3,3-trifluoropropoxy)ethanone.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-(3,3,3-trifluoropropoxy)ethanone
PubChem CID82956064
Molecular FormulaC10H17F3N2O2
Molecular Weight254.25 g/mol
Exact Mass254.12
IUPAC Name1-(1,4-diazepan-1-yl)-2-(3,3,3-trifluoropropoxy)ethanone
SMILESO=C(COCCC(F)(F)F)N1CCCNCC1
InChIInChI=1S/C10H17F3N2O2/c11-10(12,13)2-7-17-8-9(16)15-5-1-3-14-4-6-15/h14H,1-8H2
InChIKeyWGCIBWNIZICFGE-UHFFFAOYSA-N
XLogP0.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,4-diazepan-1-yl)-2-propoxyethanone;hydrochloride
CID 119415667
1-(1,4-diazepan-1-yl)-2-(2-ethoxyethoxy)ethanone;hydrochloride
CID 119415045
1-(1,4-diazepan-1-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethanone
CID 102722259
1-(1,4-diazepan-1-yl)-2-[propyl(2,2,2-trifluoroethyl)amino]ethanone
CID 55010945
1-(1,4-diazepan-1-yl)-5-hydroxypentan-1-one
CID 79199915
2-[3-(5-methoxypentoxy)propoxy]-1-piperazin-1-ylethanone
CID 168969805
[2-(1,4-diazepan-1-yl)-2-oxoethyl] N-ethylcarbamate
CID 155126002
1-(1,4-diazepan-1-yl)-2,2,2-trifluoroethanone;hydrochloride
CID 50944168
1-(1,4-diazepan-1-yl)butan-1-one
CID 10631004
1-(1,4-diazepan-1-yl)-5,5-dimethylhexan-1-one
CID 119418751
2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(2,2,2-trifluoroethyl)acetamide
CID 60890278
1-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride
CID 119415304

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-(3,3,3-trifluoropropoxy)ethanone?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-(3,3,3-trifluoropropoxy)ethanone (CID 82956064) is 1-(1,4-diazepan-1-yl)-2-(3,3,3-trifluoropropoxy)ethanone.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-(3,3,3-trifluoropropoxy)ethanone?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-(3,3,3-trifluoropropoxy)ethanone is O=C(COCCC(F)(F)F)N1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-(3,3,3-trifluoropropoxy)ethanone?
The InChIKey is WGCIBWNIZICFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O2/c11-10(12,13)2-7-17-8-9(16)15-5-1-3-14-4-6-15/h14H,1-8H2.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-(3,3,3-trifluoropropoxy)ethanone?
1-(1,4-diazepan-1-yl)-2-(3,3,3-trifluoropropoxy)ethanone has a molecular weight of 254.25 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2-(3,3,3-trifluoropropoxy)ethanone is sourced from PubChem (CID 82956064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).