3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride

C12H24Cl2F3N3O — CID 120502825

IUPAC3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
SMILESCC(N)C(C)C(=O)N1CCCN(CC(F)(F)F)CC1.Cl.Cl
InChIInChI=1S/C12H22F3N3O.2ClH/c1-9(10(2)16)11(19)18-5-3-4-17(6-7-18)8-12(13,14)15;;/h9-10H,3-8,16H2,1-2H3;2*1H
InChIKeyUQLMPUHEQQGHBV-UHFFFAOYSA-N
MW354.24 g/mol
LogP1.91
Rot. Bonds3

About 3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride

3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride (PubChem CID 120502825) has the molecular formula C12H24Cl2F3N3O and a molecular weight of 354.24 g/mol. Its IUPAC name is 3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
PubChem CID120502825
Molecular FormulaC12H24Cl2F3N3O
Molecular Weight354.24 g/mol
Exact Mass353.12
IUPAC Name3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
SMILESCC(N)C(C)C(=O)N1CCCN(CC(F)(F)F)CC1.Cl.Cl
InChIInChI=1S/C12H22F3N3O.2ClH/c1-9(10(2)16)11(19)18-5-3-4-17(6-7-18)8-12(13,14)15;;/h9-10H,3-8,16H2,1-2H3;2*1H
InChIKeyUQLMPUHEQQGHBV-UHFFFAOYSA-N
XLogP1.91
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride with MolForge

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Related Compounds

3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 120502681
2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
CID 61260522
3-amino-2-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 120502677
2-methyl-3-(methylamino)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one
CID 119844308
(2S)-2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119838358
2-amino-2-phenyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 119844271
(2S)-2-amino-4-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
CID 61259797
2-amino-3-methoxy-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
CID 81088519
3-amino-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502642
3-amino-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 119844331
3-amino-2-methyl-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]butan-1-one
CID 120503693
2-amino-1-(4-ethyl-1,4-diazepan-1-yl)propan-1-one
CID 83635043

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of 3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride (CID 120502825) is 3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for 3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for 3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride is CC(N)C(C)C(=O)N1CCCN(CC(F)(F)F)CC1.Cl.Cl.
What is the InChIKey of 3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride?
The InChIKey is UQLMPUHEQQGHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O.2ClH/c1-9(10(2)16)11(19)18-5-3-4-17(6-7-18)8-12(13,14)15;;/h9-10H,3-8,16H2,1-2H3;2*1H.
What are the key properties of 3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride?
3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride has a molecular weight of 354.24 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 120502825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).