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

C10H20Cl2F3N3O — CID 119844331

IUPAC3-amino-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
SMILESCl.Cl.NCCC(=O)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H18F3N3O.2ClH/c11-10(12,13)8-15-4-1-5-16(7-6-15)9(17)2-3-14;;/h1-8,14H2;2*1H
InChIKeyDLAUNAPXQHNHED-UHFFFAOYSA-N
MW326.19 g/mol
LogP1.28
Rot. Bonds3

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

3-amino-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride (PubChem CID 119844331) has the molecular formula C10H20Cl2F3N3O and a molecular weight of 326.19 g/mol. Its IUPAC name is 3-amino-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
PubChem CID119844331
Molecular FormulaC10H20Cl2F3N3O
Molecular Weight326.19 g/mol
Exact Mass325.09
IUPAC Name3-amino-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
SMILESCl.Cl.NCCC(=O)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H18F3N3O.2ClH/c11-10(12,13)8-15-4-1-5-16(7-6-15)9(17)2-3-14;;/h1-8,14H2;2*1H
InChIKeyDLAUNAPXQHNHED-UHFFFAOYSA-N
XLogP1.28
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethoxy-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one
CID 78879909
1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 71782652
3-amino-1-(aziridin-1-yl)propan-1-one
CID 87106938
5-oxo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoic acid
CID 43580112
3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 120502825
3,3-dimethyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 71782653
5-(dithiolan-3-yl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pentan-1-one
CID 78870078
cyclobutyl-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 78870570
2-amino-2-phenyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 119844271
3-(2-ethoxyphenyl)-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one
CID 55685306
(3-aminophenyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 119844309
(3-aminocyclopentyl)-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 119844283

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride?
The IUPAC name of 3-amino-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride (CID 119844331) is 3-amino-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride.
What is the SMILES notation for 3-amino-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride?
The canonical SMILES for 3-amino-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride is Cl.Cl.NCCC(=O)N1CCCN(CC(F)(F)F)CC1.
What is the InChIKey of 3-amino-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride?
The InChIKey is DLAUNAPXQHNHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3O.2ClH/c11-10(12,13)8-15-4-1-5-16(7-6-15)9(17)2-3-14;;/h1-8,14H2;2*1H.
What are the key properties of 3-amino-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride?
3-amino-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride has a molecular weight of 326.19 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 119844331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).