2-amino-1-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride

C18H28Cl2F3N3O — CID 119896751

IUPAC2-amino-1-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride
SMILESCCN(CC1CCN(C(=O)C(N)Cc2ccccc2)C1)CC(F)(F)F.Cl.Cl
InChIInChI=1S/C18H26F3N3O.2ClH/c1-2-23(13-18(19,20)21)11-15-8-9-24(12-15)17(25)16(22)10-14-6-4-3-5-7-14;;/h3-7,15-16H,2,8-13,22H2,1H3;2*1H
InChIKeyMACFXOSSGDBTKU-UHFFFAOYSA-N
MW430.34 g/mol
LogP3.13
Rot. Bonds7

About 2-amino-1-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride

2-amino-1-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride (PubChem CID 119896751) has the molecular formula C18H28Cl2F3N3O and a molecular weight of 430.34 g/mol. Its IUPAC name is 2-amino-1-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride.

Molecular Properties

Compound Name2-amino-1-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride
PubChem CID119896751
Molecular FormulaC18H28Cl2F3N3O
Molecular Weight430.34 g/mol
Exact Mass429.16
IUPAC Name2-amino-1-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride
SMILESCCN(CC1CCN(C(=O)C(N)Cc2ccccc2)C1)CC(F)(F)F.Cl.Cl
InChIInChI=1S/C18H26F3N3O.2ClH/c1-2-23(13-18(19,20)21)11-15-8-9-24(12-15)17(25)16(22)10-14-6-4-3-5-7-14;;/h3-7,15-16H,2,8-13,22H2,1H3;2*1H
InChIKeyMACFXOSSGDBTKU-UHFFFAOYSA-N
XLogP3.13
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119896673
(2-aminophenyl)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride
CID 119947396
2-amino-1-(3-methylpyrrolidin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119303310
2-amino-3-phenyl-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one
CID 119276181
(2S)-2-amino-3-phenyl-1-[(3S)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 99849554
(2R)-2-amino-1-[4-(hydroxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 78985406
(2S)-2-amino-1-(4-ethylazepan-1-yl)-3-phenylpropan-1-one
CID 78992748
(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-3-phenylpropan-1-one
CID 103532839
2-amino-1-(3-hydroxyazetidin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 22610288
4-amino-1-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]butan-1-one
CID 119896806
2-[1-(2-amino-3-phenylpropanoyl)piperidin-4-yl]acetamide
CID 60962563
(2S)-2-amino-1-(4-ethenylpiperidin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119323399

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
The IUPAC name of 2-amino-1-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride (CID 119896751) is 2-amino-1-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride.
What is the SMILES notation for 2-amino-1-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
The canonical SMILES for 2-amino-1-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride is CCN(CC1CCN(C(=O)C(N)Cc2ccccc2)C1)CC(F)(F)F.Cl.Cl.
What is the InChIKey of 2-amino-1-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
The InChIKey is MACFXOSSGDBTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O.2ClH/c1-2-23(13-18(19,20)21)11-15-8-9-24(12-15)17(25)16(22)10-14-6-4-3-5-7-14;;/h3-7,15-16H,2,8-13,22H2,1H3;2*1H.
What are the key properties of 2-amino-1-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
2-amino-1-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride has a molecular weight of 430.34 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride is sourced from PubChem (CID 119896751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).