2-[1-(4-chlorophenyl)ethylamino]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid

C21H22ClF3N2O3 — CID 68966670

IUPAC2-[1-(4-chlorophenyl)ethylamino]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCC(NCC(=O)N1CCCc2ccccc21)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21ClN2O.C2HF3O2/c1-14(15-8-10-17(20)11-9-15)21-13-19(23)22-12-4-6-16-5-2-3-7-18(16)22;3-2(4,5)1(6)7/h2-3,5,7-11,14,21H,4,6,12-13H2,1H3;(H,6,7)
InChIKeyHIXLUDVRMGNYPO-UHFFFAOYSA-N
MW442.87 g/mol
LogP4.60
Rot. Bonds4

About 2-[1-(4-chlorophenyl)ethylamino]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid

2-[1-(4-chlorophenyl)ethylamino]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 68966670) has the molecular formula C21H22ClF3N2O3 and a molecular weight of 442.87 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)ethylamino]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)ethylamino]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID68966670
Molecular FormulaC21H22ClF3N2O3
Molecular Weight442.87 g/mol
Exact Mass442.13
IUPAC Name2-[1-(4-chlorophenyl)ethylamino]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCC(NCC(=O)N1CCCc2ccccc21)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21ClN2O.C2HF3O2/c1-14(15-8-10-17(20)11-9-15)21-13-19(23)22-12-4-6-16-5-2-3-7-18(16)22;3-2(4,5)1(6)7/h2-3,5,7-11,14,21H,4,6,12-13H2,1H3;(H,6,7)
InChIKeyHIXLUDVRMGNYPO-UHFFFAOYSA-N
XLogP4.60
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.87
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)ethylamino]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[1-(4-chlorophenyl)ethylamino]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid (CID 68966670) is 2-[1-(4-chlorophenyl)ethylamino]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1-(4-chlorophenyl)ethylamino]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1-(4-chlorophenyl)ethylamino]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid is CC(NCC(=O)N1CCCc2ccccc21)c1ccc(Cl)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1-(4-chlorophenyl)ethylamino]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is HIXLUDVRMGNYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O.C2HF3O2/c1-14(15-8-10-17(20)11-9-15)21-13-19(23)22-12-4-6-16-5-2-3-7-18(16)22;3-2(4,5)1(6)7/h2-3,5,7-11,14,21H,4,6,12-13H2,1H3;(H,6,7).
What are the key properties of 2-[1-(4-chlorophenyl)ethylamino]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid?
2-[1-(4-chlorophenyl)ethylamino]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 442.87 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)ethylamino]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68966670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).