2-amino-1-(1,4-diazepan-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one

C9H16F3N3O — CID 79796528

IUPAC2-amino-1-(1,4-diazepan-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one
SMILESCC(N)(C(=O)N1CCCNCC1)C(F)(F)F
InChIInChI=1S/C9H16F3N3O/c1-8(13,9(10,11)12)7(16)15-5-2-3-14-4-6-15/h14H,2-6,13H2,1H3
InChIKeyIPVGLLUSHUPRAS-UHFFFAOYSA-N
MW239.24 g/mol
LogP0.09
Rot. Bonds1

About 2-amino-1-(1,4-diazepan-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one

2-amino-1-(1,4-diazepan-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one (PubChem CID 79796528) has the molecular formula C9H16F3N3O and a molecular weight of 239.24 g/mol. Its IUPAC name is 2-amino-1-(1,4-diazepan-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one.

Molecular Properties

Compound Name2-amino-1-(1,4-diazepan-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one
PubChem CID79796528
Molecular FormulaC9H16F3N3O
Molecular Weight239.24 g/mol
Exact Mass239.12
IUPAC Name2-amino-1-(1,4-diazepan-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one
SMILESCC(N)(C(=O)N1CCCNCC1)C(F)(F)F
InChIInChI=1S/C9H16F3N3O/c1-8(13,9(10,11)12)7(16)15-5-2-3-14-4-6-15/h14H,2-6,13H2,1H3
InChIKeyIPVGLLUSHUPRAS-UHFFFAOYSA-N
XLogP0.09
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-diazepan-1-yl)-2,2,2-trifluoroethanone;hydrochloride
CID 50944168
2,2-difluoro-1-piperazin-1-ylpropan-1-one
CID 116840399
2-amino-1-(4,4-dimethylazepan-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one
CID 79812146
2-(1,4-diazepan-1-yl)-3,3,3-trifluoro-2-methylpropanamide
CID 106523258
2-amino-3,3,3-trifluoro-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 107218232
2-(1,4-diazepane-1-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79801501
2-amino-3,3,3-trifluoro-2-methyl-1-[4-(2-methylpropanoyl)piperazin-1-yl]propan-1-one
CID 79805487
2-amino-3,3,3-trifluoro-2-methyl-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one
CID 103495390
1-(1,4-diazepan-1-yl)-2,2,4-trimethylpentan-1-one;hydrochloride
CID 119415827
2-(2-amino-2-methylpropyl)sulfanyl-1-(1,4-diazepan-1-yl)ethanone
CID 66230148
(3R)-1-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)piperidine-3-carboxylic acid
CID 81120268
2,2-dimethyl-3-oxo-3-piperazin-1-ylpropanoic acid
CID 82820893

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(1,4-diazepan-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one?
The IUPAC name of 2-amino-1-(1,4-diazepan-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one (CID 79796528) is 2-amino-1-(1,4-diazepan-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one.
What is the SMILES notation for 2-amino-1-(1,4-diazepan-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one?
The canonical SMILES for 2-amino-1-(1,4-diazepan-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one is CC(N)(C(=O)N1CCCNCC1)C(F)(F)F.
What is the InChIKey of 2-amino-1-(1,4-diazepan-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one?
The InChIKey is IPVGLLUSHUPRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O/c1-8(13,9(10,11)12)7(16)15-5-2-3-14-4-6-15/h14H,2-6,13H2,1H3.
What are the key properties of 2-amino-1-(1,4-diazepan-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one?
2-amino-1-(1,4-diazepan-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one has a molecular weight of 239.24 g/mol, XLogP of 0.09, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(1,4-diazepan-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one is sourced from PubChem (CID 79796528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).