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

C16H24Cl2F3N3O — CID 119947396

IUPAC(2-aminophenyl)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride
SMILESCCN(CC1CCN(C(=O)c2ccccc2N)C1)CC(F)(F)F.Cl.Cl
InChIInChI=1S/C16H22F3N3O.2ClH/c1-2-21(11-16(17,18)19)9-12-7-8-22(10-12)15(23)13-5-3-4-6-14(13)20;;/h3-6,12H,2,7-11,20H2,1H3;2*1H
InChIKeyVCRQBEISDUDTAH-UHFFFAOYSA-N
MW402.29 g/mol
LogP3.46
Rot. Bonds5

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

(2-aminophenyl)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride (PubChem CID 119947396) has the molecular formula C16H24Cl2F3N3O and a molecular weight of 402.29 g/mol. Its IUPAC name is (2-aminophenyl)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(2-aminophenyl)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride
PubChem CID119947396
Molecular FormulaC16H24Cl2F3N3O
Molecular Weight402.29 g/mol
Exact Mass401.12
IUPAC Name(2-aminophenyl)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride
SMILESCCN(CC1CCN(C(=O)c2ccccc2N)C1)CC(F)(F)F.Cl.Cl
InChIInChI=1S/C16H22F3N3O.2ClH/c1-2-21(11-16(17,18)19)9-12-7-8-22(10-12)15(23)13-5-3-4-6-14(13)20;;/h3-6,12H,2,7-11,20H2,1H3;2*1H
InChIKeyVCRQBEISDUDTAH-UHFFFAOYSA-N
XLogP3.46
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(4-amino-5-chloro-2-methoxyphenyl)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride
CID 119896799
2-amino-1-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119896751
5-[(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 96569057
4-amino-1-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]butan-1-one
CID 119896806
(2-aminophenyl)-[3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119947355
(2-aminophenyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone;hydrochloride
CID 119944243
(2-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone
CID 119947007
(2-aminophenyl)-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]methanone
CID 60959683
N-[1-(2-aminobenzoyl)piperidin-4-yl]-N-methylethanesulfonamide;hydrochloride
CID 119945365
3-(3,4-dimethylphenyl)sulfanyl-1-[(3R)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]propan-1-one
CID 95787705
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone
CID 119896764
[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(4-methoxypiperidin-4-yl)methanone;dihydrochloride
CID 119896789

Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride?
The IUPAC name of (2-aminophenyl)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride (CID 119947396) is (2-aminophenyl)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (2-aminophenyl)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (2-aminophenyl)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride is CCN(CC1CCN(C(=O)c2ccccc2N)C1)CC(F)(F)F.Cl.Cl.
What is the InChIKey of (2-aminophenyl)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride?
The InChIKey is VCRQBEISDUDTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O.2ClH/c1-2-21(11-16(17,18)19)9-12-7-8-22(10-12)15(23)13-5-3-4-6-14(13)20;;/h3-6,12H,2,7-11,20H2,1H3;2*1H.
What are the key properties of (2-aminophenyl)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride?
(2-aminophenyl)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride has a molecular weight of 402.29 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl)-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119947396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).