2-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1-(azepan-1-yl)ethanone

C12H22F3N3O — CID 107494809

IUPAC2-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1-(azepan-1-yl)ethanone
SMILESNCCN(CC(=O)N1CCCCCC1)CC(F)(F)F
InChIInChI=1S/C12H22F3N3O/c13-12(14,15)10-17(8-5-16)9-11(19)18-6-3-1-2-4-7-18/h1-10,16H2
InChIKeyMIADMHYUKAVFBR-UHFFFAOYSA-N
MW281.32 g/mol
LogP1.21
Rot. Bonds5

About 2-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1-(azepan-1-yl)ethanone

2-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1-(azepan-1-yl)ethanone (PubChem CID 107494809) has the molecular formula C12H22F3N3O and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1-(azepan-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1-(azepan-1-yl)ethanone
PubChem CID107494809
Molecular FormulaC12H22F3N3O
Molecular Weight281.32 g/mol
Exact Mass281.17
IUPAC Name2-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1-(azepan-1-yl)ethanone
SMILESNCCN(CC(=O)N1CCCCCC1)CC(F)(F)F
InChIInChI=1S/C12H22F3N3O/c13-12(14,15)10-17(8-5-16)9-11(19)18-6-3-1-2-4-7-18/h1-10,16H2
InChIKeyMIADMHYUKAVFBR-UHFFFAOYSA-N
XLogP1.21
TPSA49.57 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 ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 107494811
2-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257938
2-[2-aminoethyl(butyl)amino]-1-piperidin-1-ylethanone
CID 63761864
1-(1,4-diazepan-1-yl)-2-[propyl(2,2,2-trifluoroethyl)amino]ethanone
CID 55010945
1-[2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetyl]piperidin-4-one
CID 107481303
2-[bis(2-hydroxyethyl)amino]-1-piperidin-1-ylethanone
CID 60686615
2-[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]-1-(3-methylpiperidin-1-yl)ethanone
CID 111110103
2-[3-aminopropyl(propyl)amino]-1-pyrrolidin-1-ylethanone
CID 43137313
3-[[2-(azepan-1-yl)-2-oxoethyl]-(2,2-dimethylpropyl)amino]propanenitrile
CID 56787441
2-[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]-1-piperidin-1-ylethanone
CID 58826563
2-[cyclobutyl(3,3,3-trifluoropropyl)amino]-1-piperidin-1-ylethanone
CID 71858831
2-[[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257704

Frequently Asked Questions

What is the IUPAC name of 2-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1-(azepan-1-yl)ethanone?
The IUPAC name of 2-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1-(azepan-1-yl)ethanone (CID 107494809) is 2-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1-(azepan-1-yl)ethanone.
What is the SMILES notation for 2-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1-(azepan-1-yl)ethanone?
The canonical SMILES for 2-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1-(azepan-1-yl)ethanone is NCCN(CC(=O)N1CCCCCC1)CC(F)(F)F.
What is the InChIKey of 2-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1-(azepan-1-yl)ethanone?
The InChIKey is MIADMHYUKAVFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O/c13-12(14,15)10-17(8-5-16)9-11(19)18-6-3-1-2-4-7-18/h1-10,16H2.
What are the key properties of 2-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1-(azepan-1-yl)ethanone?
2-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1-(azepan-1-yl)ethanone has a molecular weight of 281.32 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1-(azepan-1-yl)ethanone is sourced from PubChem (CID 107494809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).