1-(1,4-diazepan-1-yl)-2-[propyl(2,2,2-trifluoroethyl)amino]ethanone

C12H22F3N3O — CID 55010945

IUPAC1-(1,4-diazepan-1-yl)-2-[propyl(2,2,2-trifluoroethyl)amino]ethanone
SMILESCCCN(CC(=O)N1CCCNCC1)CC(F)(F)F
InChIInChI=1S/C12H22F3N3O/c1-2-6-17(10-12(13,14)15)9-11(19)18-7-3-4-16-5-8-18/h16H,2-10H2,1H3
InChIKeyNZXUNCMXARAUMV-UHFFFAOYSA-N
MW281.32 g/mol
LogP1.08
Rot. Bonds5

About 1-(1,4-diazepan-1-yl)-2-[propyl(2,2,2-trifluoroethyl)amino]ethanone

1-(1,4-diazepan-1-yl)-2-[propyl(2,2,2-trifluoroethyl)amino]ethanone (PubChem CID 55010945) has the molecular formula C12H22F3N3O and a molecular weight of 281.32 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-[propyl(2,2,2-trifluoroethyl)amino]ethanone.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-[propyl(2,2,2-trifluoroethyl)amino]ethanone
PubChem CID55010945
Molecular FormulaC12H22F3N3O
Molecular Weight281.32 g/mol
Exact Mass281.17
IUPAC Name1-(1,4-diazepan-1-yl)-2-[propyl(2,2,2-trifluoroethyl)amino]ethanone
SMILESCCCN(CC(=O)N1CCCNCC1)CC(F)(F)F
InChIInChI=1S/C12H22F3N3O/c1-2-6-17(10-12(13,14)15)9-11(19)18-7-3-4-16-5-8-18/h16H,2-10H2,1H3
InChIKeyNZXUNCMXARAUMV-UHFFFAOYSA-N
XLogP1.08
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl(2,2,2-trifluoroethyl)amino]-1-piperazin-1-ylpropan-1-one
CID 55085623
2-[methyl(2,2,2-trifluoroethyl)amino]-1-piperazin-1-ylethanone;hydrochloride
CID 119915085
3-(dipropylamino)-1-piperazin-1-ylpropan-1-one
CID 39255849
2-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1-(azepan-1-yl)ethanone
CID 107494809
1-(1,4-diazepan-1-yl)butan-1-one
CID 10631004
2-[(2-amino-2-oxoethyl)-[2-(1,4-diazepan-1-yl)-2-oxoethyl]amino]acetamide
CID 55157405
2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(2,2,2-trifluoroethyl)acetamide
CID 60890278
2-[[2-(1,4-diazepan-1-yl)-2-oxoethyl]-ethylamino]-N-ethylacetamide
CID 54986600
[2-(1,4-diazepan-1-yl)-2-oxoethyl]-ethylcarbamic acid
CID 155126001
2-[methyl(3,3,3-trifluoropropyl)amino]-1-piperazin-1-ylethanone;hydrochloride
CID 119915067
2-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257938
1-(1,4-diazepan-1-yl)-2-(3,3,3-trifluoropropoxy)ethanone
CID 82956064

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-[propyl(2,2,2-trifluoroethyl)amino]ethanone?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-[propyl(2,2,2-trifluoroethyl)amino]ethanone (CID 55010945) is 1-(1,4-diazepan-1-yl)-2-[propyl(2,2,2-trifluoroethyl)amino]ethanone.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-[propyl(2,2,2-trifluoroethyl)amino]ethanone?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-[propyl(2,2,2-trifluoroethyl)amino]ethanone is CCCN(CC(=O)N1CCCNCC1)CC(F)(F)F.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-[propyl(2,2,2-trifluoroethyl)amino]ethanone?
The InChIKey is NZXUNCMXARAUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O/c1-2-6-17(10-12(13,14)15)9-11(19)18-7-3-4-16-5-8-18/h16H,2-10H2,1H3.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-[propyl(2,2,2-trifluoroethyl)amino]ethanone?
1-(1,4-diazepan-1-yl)-2-[propyl(2,2,2-trifluoroethyl)amino]ethanone has a molecular weight of 281.32 g/mol, XLogP of 1.08, 5 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-[propyl(2,2,2-trifluoroethyl)amino]ethanone is sourced from PubChem (CID 55010945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).