2-amino-2-phenyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone;dihydrochloride

C15H22Cl2F3N3O — CID 119844271

IUPAC2-amino-2-phenyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone;dihydrochloride
SMILESCl.Cl.NC(C(=O)N1CCCN(CC(F)(F)F)CC1)c1ccccc1
InChIInChI=1S/C15H20F3N3O.2ClH/c16-15(17,18)11-20-7-4-8-21(10-9-20)14(22)13(19)12-5-2-1-3-6-12;;/h1-3,5-6,13H,4,7-11,19H2;2*1H
InChIKeyXUNVHEBPQUUPCA-UHFFFAOYSA-N
MW388.26 g/mol
LogP2.63
Rot. Bonds3

About 2-amino-2-phenyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone;dihydrochloride

2-amino-2-phenyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone;dihydrochloride (PubChem CID 119844271) has the molecular formula C15H22Cl2F3N3O and a molecular weight of 388.26 g/mol. Its IUPAC name is 2-amino-2-phenyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-amino-2-phenyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone;dihydrochloride
PubChem CID119844271
Molecular FormulaC15H22Cl2F3N3O
Molecular Weight388.26 g/mol
Exact Mass387.11
IUPAC Name2-amino-2-phenyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone;dihydrochloride
SMILESCl.Cl.NC(C(=O)N1CCCN(CC(F)(F)F)CC1)c1ccccc1
InChIInChI=1S/C15H20F3N3O.2ClH/c16-15(17,18)11-20-7-4-8-21(10-9-20)14(22)13(19)12-5-2-1-3-6-12;;/h1-3,5-6,13H,4,7-11,19H2;2*1H
InChIKeyXUNVHEBPQUUPCA-UHFFFAOYSA-N
XLogP2.63
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-amino-2-phenyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone;dihydrochloride with MolForge

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Related Compounds

2-amino-2-phenyl-1-pyrrolidin-1-ylethanone
CID 24693981
(2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 104897534
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-phenylethanone
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(2S)-2-amino-1-(azocan-1-yl)-2-phenylethanone
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(2S)-2-amino-1-(4-benzylpiperazin-1-yl)-2-phenylethanone;dihydrochloride
CID 171689425
3-amino-2-methyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 120502825
N-(1-phenylbutyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 112832051
2-amino-2-phenyl-1-(4-prop-2-enylpiperazin-1-yl)ethanone
CID 61174513
2-amino-2-phenyl-1-(4-propan-2-yl-1,4-diazepan-1-yl)ethanone
CID 75518092
(2S)-1-(4-acetylpiperazin-1-yl)-2-amino-2-phenylethanone
CID 22691647
1-phenyl-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanol
CID 110891512
3-amino-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-phenyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone;dihydrochloride?
The IUPAC name of 2-amino-2-phenyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone;dihydrochloride (CID 119844271) is 2-amino-2-phenyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2-amino-2-phenyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 2-amino-2-phenyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone;dihydrochloride is Cl.Cl.NC(C(=O)N1CCCN(CC(F)(F)F)CC1)c1ccccc1.
What is the InChIKey of 2-amino-2-phenyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone;dihydrochloride?
The InChIKey is XUNVHEBPQUUPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O.2ClH/c16-15(17,18)11-20-7-4-8-21(10-9-20)14(22)13(19)12-5-2-1-3-6-12;;/h1-3,5-6,13H,4,7-11,19H2;2*1H.
What are the key properties of 2-amino-2-phenyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone;dihydrochloride?
2-amino-2-phenyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone;dihydrochloride has a molecular weight of 388.26 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-phenyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 119844271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).