methyl 1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-4-carboxylate

C13H12F3NO3 — CID 615024

IUPACmethyl 1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C13H12F3NO3/c1-20-11(18)9-6-7-17(12(19)13(14,15)16)10-5-3-2-4-8(9)10/h2-5,9H,6-7H2,1H3
InChIKeyOAHYAAYDWDSZFV-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.24
Rot. Bonds1

About methyl 1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-4-carboxylate

methyl 1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-4-carboxylate (PubChem CID 615024) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is methyl 1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-4-carboxylate
PubChem CID615024
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Namemethyl 1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C(F)(F)F)c2ccccc21
InChIInChI=1S/C13H12F3NO3/c1-20-11(18)9-6-7-17(12(19)13(14,15)16)10-5-3-2-4-8(9)10/h2-5,9H,6-7H2,1H3
InChIKeyOAHYAAYDWDSZFV-UHFFFAOYSA-N
XLogP2.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (4R)-1-methyl-3,4-dihydro-2H-quinoline-4-carboxylate
CID 125044320
[1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinolin-4-yl] sulfamate
CID 138522146
1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564111
methyl (4R)-1-(2-phenyltriazole-4-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate
CID 97057176
methyl 1-(4-cyano-1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate
CID 75391876
methyl (4R)-1-(4-cyano-1-methylpyrrole-2-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate
CID 97057179
methyl 1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)-3,4-dihydro-2H-quinoline-4-carboxylate
CID 75395498
methyl 1-(2,3,4-trifluorobenzoyl)-2,3-dihydroindole-3-carboxylate
CID 75377070
methyl 1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3,4-dihydro-2H-quinoline-4-carboxylate
CID 119033594
methyl (4S)-1-[1-(4-chlorophenyl)pyrazole-4-carbonyl]-3,4-dihydro-2H-quinoline-4-carboxylate
CID 99629302
1-(dimethylaminocarbamoyl)-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 83019475
methyl (3S)-1-cyclopropylsulfonyl-2,3-dihydroindole-3-carboxylate
CID 99816652

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-4-carboxylate?
The IUPAC name of methyl 1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-4-carboxylate (CID 615024) is methyl 1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-4-carboxylate.
What is the SMILES notation for methyl 1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-4-carboxylate?
The canonical SMILES for methyl 1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-4-carboxylate is COC(=O)C1CCN(C(=O)C(F)(F)F)c2ccccc21.
What is the InChIKey of methyl 1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-4-carboxylate?
The InChIKey is OAHYAAYDWDSZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-20-11(18)9-6-7-17(12(19)13(14,15)16)10-5-3-2-4-8(9)10/h2-5,9H,6-7H2,1H3.
What are the key properties of methyl 1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-4-carboxylate?
methyl 1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-4-carboxylate has a molecular weight of 287.24 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,2,2-trifluoroacetyl)-3,4-dihydro-2H-quinoline-4-carboxylate is sourced from PubChem (CID 615024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).