1-(1,4-diazepan-1-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethanone

C10H14F6N2O2 — CID 102722259

IUPAC1-(1,4-diazepan-1-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethanone
SMILESO=C(COC(C(F)(F)F)C(F)(F)F)N1CCCNCC1
InChIInChI=1S/C10H14F6N2O2/c11-9(12,13)8(10(14,15)16)20-6-7(19)18-4-1-2-17-3-5-18/h8,17H,1-6H2
InChIKeyXLIRNPVORINCLH-UHFFFAOYSA-N
MW308.22 g/mol
LogP1.32
Rot. Bonds3

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

1-(1,4-diazepan-1-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethanone (PubChem CID 102722259) has the molecular formula C10H14F6N2O2 and a molecular weight of 308.22 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethanone.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethanone
PubChem CID102722259
Molecular FormulaC10H14F6N2O2
Molecular Weight308.22 g/mol
Exact Mass308.10
IUPAC Name1-(1,4-diazepan-1-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethanone
SMILESO=C(COC(C(F)(F)F)C(F)(F)F)N1CCCNCC1
InChIInChI=1S/C10H14F6N2O2/c11-9(12,13)8(10(14,15)16)20-6-7(19)18-4-1-2-17-3-5-18/h8,17H,1-6H2
InChIKeyXLIRNPVORINCLH-UHFFFAOYSA-N
XLogP1.32
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-diazepan-1-yl)-2-(3,3,3-trifluoropropoxy)ethanone
CID 82956064
4,4,4-trifluoro-1-piperazin-1-yl-3-(trifluoromethyl)butan-1-one
CID 84714810
1-(1,4-diazepan-1-yl)-2-propoxyethanone;hydrochloride
CID 119415667
1-(1,4-diazepan-1-yl)-5-hydroxypentan-1-one
CID 79199915
1-(1,4-diazepan-1-yl)-2-(2-ethoxyethoxy)ethanone;hydrochloride
CID 119415045
[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
1-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride
CID 119415304
1-(1,4-diazepan-1-yl)-2-(3,5-dimethylcyclohexyl)oxyethanone
CID 64728403
6-(1,4-diazepan-1-yl)-6-oxohexanoic acid
CID 61405469

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethanone?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethanone (CID 102722259) is 1-(1,4-diazepan-1-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethanone.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethanone?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethanone is O=C(COC(C(F)(F)F)C(F)(F)F)N1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethanone?
The InChIKey is XLIRNPVORINCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F6N2O2/c11-9(12,13)8(10(14,15)16)20-6-7(19)18-4-1-2-17-3-5-18/h8,17H,1-6H2.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethanone?
1-(1,4-diazepan-1-yl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethanone has a molecular weight of 308.22 g/mol, XLogP of 1.32, 3 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-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethanone is sourced from PubChem (CID 102722259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).