2-[(3,4-dichlorophenyl)methylamino]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid

C21H21Cl2F3N2O3 — CID 68965025

IUPAC2-[(3,4-dichlorophenyl)methylamino]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc2c(c1)CCCN2C(=O)CNCc1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20Cl2N2O.C2HF3O2/c1-13-4-7-18-15(9-13)3-2-8-23(18)19(24)12-22-11-14-5-6-16(20)17(21)10-14;3-2(4,5)1(6)7/h4-7,9-10,22H,2-3,8,11-12H2,1H3;(H,6,7)
InChIKeyZDPNQFXIWSSDPQ-UHFFFAOYSA-N
MW477.31 g/mol
LogP5.00
Rot. Bonds4

About 2-[(3,4-dichlorophenyl)methylamino]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid

2-[(3,4-dichlorophenyl)methylamino]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 68965025) has the molecular formula C21H21Cl2F3N2O3 and a molecular weight of 477.31 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylamino]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylamino]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID68965025
Molecular FormulaC21H21Cl2F3N2O3
Molecular Weight477.31 g/mol
Exact Mass476.09
IUPAC Name2-[(3,4-dichlorophenyl)methylamino]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc2c(c1)CCCN2C(=O)CNCc1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20Cl2N2O.C2HF3O2/c1-13-4-7-18-15(9-13)3-2-8-23(18)19(24)12-22-11-14-5-6-16(20)17(21)10-14;3-2(4,5)1(6)7/h4-7,9-10,22H,2-3,8,11-12H2,1H3;(H,6,7)
InChIKeyZDPNQFXIWSSDPQ-UHFFFAOYSA-N
XLogP5.00
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.31
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylamino]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylamino]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid (CID 68965025) is 2-[(3,4-dichlorophenyl)methylamino]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylamino]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylamino]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid is Cc1ccc2c(c1)CCCN2C(=O)CNCc1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylamino]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is ZDPNQFXIWSSDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O.C2HF3O2/c1-13-4-7-18-15(9-13)3-2-8-23(18)19(24)12-22-11-14-5-6-16(20)17(21)10-14;3-2(4,5)1(6)7/h4-7,9-10,22H,2-3,8,11-12H2,1H3;(H,6,7).
What are the key properties of 2-[(3,4-dichlorophenyl)methylamino]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid?
2-[(3,4-dichlorophenyl)methylamino]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 477.31 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylamino]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68965025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).