methyl 4-methyl-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate

C19H16F3NO2 — CID 20667418

IUPACmethyl 4-methyl-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)c2ccccc2CN1c1ccccc1C(F)(F)F
InChIInChI=1S/C19H16F3NO2/c1-12-14-8-4-3-7-13(14)11-23(17(12)18(24)25-2)16-10-6-5-9-15(16)19(20,21)22/h3-10H,11H2,1-2H3
InChIKeyQTKKKLWXODWGLA-UHFFFAOYSA-N
MW347.34 g/mol
LogP4.63
Rot. Bonds2

About methyl 4-methyl-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate

methyl 4-methyl-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate (PubChem CID 20667418) has the molecular formula C19H16F3NO2 and a molecular weight of 347.34 g/mol. Its IUPAC name is methyl 4-methyl-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate
PubChem CID20667418
Molecular FormulaC19H16F3NO2
Molecular Weight347.34 g/mol
Exact Mass347.11
IUPAC Namemethyl 4-methyl-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)c2ccccc2CN1c1ccccc1C(F)(F)F
InChIInChI=1S/C19H16F3NO2/c1-12-14-8-4-3-7-13(14)11-23(17(12)18(24)25-2)16-10-6-5-9-15(16)19(20,21)22/h3-10H,11H2,1-2H3
InChIKeyQTKKKLWXODWGLA-UHFFFAOYSA-N
XLogP4.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-methyl-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl (4-(5,6,7,8-tetrahydro-1-naphthalenyl)-1-piperazinyl)acetate
CID 379451
7-Fluoro-10-(4-fluoro-phenyl)-4-methyl-9,10-dihydro-4H-2-oxa-4,10-diaza-benzo[f]azulene-1,3-dione
CID 11371273
methyl 2-(2,6-difluoro-4-nitrophenyl)-1H-isoquinoline-3-carboxylate
CID 72697900
methyl (Z)-3-(3-methylphenyl)-4-[2-(trifluoromethyl)anilino]but-2-enoate
CID 134850534
methyl (Z)-3-phenyl-4-[2-(trifluoromethyl)anilino]but-2-enoate
CID 134850914
dimethyl (E)-2-[2-[2-(4-fluorophenyl)ethynyl]-2H-quinolin-1-yl]but-2-enedioate
CID 135003334
dimethyl 4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate
CID 135003355
diethyl 4-(2,2,2-trifluoroacetyl)-4aH-benzo[f]quinolizine-1,2-dicarboxylate
CID 135003554
Ethyl 4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-2-carboxylate
CID 166439719
2-Butenedioic acid, 2-[methyl(5,6,7,8-tetrafluoro-1-naphthalenyl)amino]-, dimethyl ester, (Z)-
CID 5378789
2-[4-fluoro-N-[(2-methylphenyl)methyl]anilino]acetic acid
CID 39372092
methyl 4-hydroxy-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate
CID 54721962

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 4-methyl-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate (CID 20667418) is methyl 4-methyl-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 4-methyl-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate is COC(=O)C1=C(C)c2ccccc2CN1c1ccccc1C(F)(F)F.
What is the InChIKey of methyl 4-methyl-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate?
The InChIKey is QTKKKLWXODWGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO2/c1-12-14-8-4-3-7-13(14)11-23(17(12)18(24)25-2)16-10-6-5-9-15(16)19(20,21)22/h3-10H,11H2,1-2H3.
What are the key properties of methyl 4-methyl-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate?
methyl 4-methyl-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate has a molecular weight of 347.34 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[2-(trifluoromethyl)phenyl]-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 20667418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).