1-(2-methylquinolin-3-yl)ethanone;3-(trifluoromethyl)aniline

C19H17F3N2O — CID 21227373

IUPAC1-(2-methylquinolin-3-yl)ethanone;3-(trifluoromethyl)aniline
SMILESCC(=O)c1cc2ccccc2nc1C.Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H11NO.C7H6F3N/c1-8-11(9(2)14)7-10-5-3-4-6-12(10)13-8;8-7(9,10)5-2-1-3-6(11)4-5/h3-7H,1-2H3;1-4H,11H2
InChIKeyMDUYMFPGIPMWJE-UHFFFAOYSA-N
MW346.35 g/mol
LogP5.03
Rot. Bonds1

About 1-(2-methylquinolin-3-yl)ethanone;3-(trifluoromethyl)aniline

1-(2-methylquinolin-3-yl)ethanone;3-(trifluoromethyl)aniline (PubChem CID 21227373) has the molecular formula C19H17F3N2O and a molecular weight of 346.35 g/mol. Its IUPAC name is 1-(2-methylquinolin-3-yl)ethanone;3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name1-(2-methylquinolin-3-yl)ethanone;3-(trifluoromethyl)aniline
PubChem CID21227373
Molecular FormulaC19H17F3N2O
Molecular Weight346.35 g/mol
Exact Mass346.13
IUPAC Name1-(2-methylquinolin-3-yl)ethanone;3-(trifluoromethyl)aniline
SMILESCC(=O)c1cc2ccccc2nc1C.Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H11NO.C7H6F3N/c1-8-11(9(2)14)7-10-5-3-4-6-12(10)13-8;8-7(9,10)5-2-1-3-6(11)4-5/h3-7H,1-2H3;1-4H,11H2
InChIKeyMDUYMFPGIPMWJE-UHFFFAOYSA-N
XLogP5.03
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.35
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylquinolin-3-yl)ethanone;3-(trifluoromethyl)aniline?
The IUPAC name of 1-(2-methylquinolin-3-yl)ethanone;3-(trifluoromethyl)aniline (CID 21227373) is 1-(2-methylquinolin-3-yl)ethanone;3-(trifluoromethyl)aniline.
What is the SMILES notation for 1-(2-methylquinolin-3-yl)ethanone;3-(trifluoromethyl)aniline?
The canonical SMILES for 1-(2-methylquinolin-3-yl)ethanone;3-(trifluoromethyl)aniline is CC(=O)c1cc2ccccc2nc1C.Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(2-methylquinolin-3-yl)ethanone;3-(trifluoromethyl)aniline?
The InChIKey is MDUYMFPGIPMWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO.C7H6F3N/c1-8-11(9(2)14)7-10-5-3-4-6-12(10)13-8;8-7(9,10)5-2-1-3-6(11)4-5/h3-7H,1-2H3;1-4H,11H2.
What are the key properties of 1-(2-methylquinolin-3-yl)ethanone;3-(trifluoromethyl)aniline?
1-(2-methylquinolin-3-yl)ethanone;3-(trifluoromethyl)aniline has a molecular weight of 346.35 g/mol, XLogP of 5.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylquinolin-3-yl)ethanone;3-(trifluoromethyl)aniline is sourced from PubChem (CID 21227373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).