methyl 7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxylate;hydrochloride

C12H13ClF3NO2 — CID 56777020

IUPACmethyl 7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxylate;hydrochloride
SMILESCOC(=O)c1cc(C(F)(F)F)cc2c1CCNC2.Cl
InChIInChI=1S/C12H12F3NO2.ClH/c1-18-11(17)10-5-8(12(13,14)15)4-7-6-16-3-2-9(7)10;/h4-5,16H,2-3,6H2,1H3;1H
InChIKeyLOGVLHWPTAGSOO-UHFFFAOYSA-N
MW295.69 g/mol
LogP2.56
Rot. Bonds1

About methyl 7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxylate;hydrochloride

methyl 7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxylate;hydrochloride (PubChem CID 56777020) has the molecular formula C12H13ClF3NO2 and a molecular weight of 295.69 g/mol. Its IUPAC name is methyl 7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxylate;hydrochloride
PubChem CID56777020
Molecular FormulaC12H13ClF3NO2
Molecular Weight295.69 g/mol
Exact Mass295.06
IUPAC Namemethyl 7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxylate;hydrochloride
SMILESCOC(=O)c1cc(C(F)(F)F)cc2c1CCNC2.Cl
InChIInChI=1S/C12H12F3NO2.ClH/c1-18-11(17)10-5-8(12(13,14)15)4-7-6-16-3-2-9(7)10;/h4-5,16H,2-3,6H2,1H3;1H
InChIKeyLOGVLHWPTAGSOO-UHFFFAOYSA-N
XLogP2.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.69
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxylate;hydrochloride 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 7-fluoro-1,2,3,4-tetrahydroisoquinoline-5-carboxylate
CID 138987651
7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinolin-5-ol
CID 58629584
methyl 5-bromo-1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 170899608
methyl 3-ethyl-2-fluoro-5-(trifluoromethyl)benzoate
CID 59382635
7-O-tert-butyl 6-O-methyl 1,2,3,4-tetrahydroisoquinoline-6,7-dicarboxylate
CID 167735324
methyl 2-(3-aminocyclopentanecarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate
CID 142957132
methyl 2-bromo-3,5-bis(trifluoromethyl)benzoate
CID 134645650
methyl 3-fluoro-2-methoxy-5-(trifluoromethyl)benzoate
CID 164890888
methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 10656920
ethane;methyl 2-amino-3-methyl-5-(trifluoromethyl)benzoate
CID 144894473
methyl 2-oxo-5,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carboxylate
CID 52987735
methyl 3-piperidin-4-yl-5-(trifluoromethyl)benzoate
CID 155804257

Frequently Asked Questions

What is the IUPAC name of methyl 7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxylate;hydrochloride?
The IUPAC name of methyl 7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxylate;hydrochloride (CID 56777020) is methyl 7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxylate;hydrochloride.
What is the SMILES notation for methyl 7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxylate;hydrochloride?
The canonical SMILES for methyl 7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxylate;hydrochloride is COC(=O)c1cc(C(F)(F)F)cc2c1CCNC2.Cl.
What is the InChIKey of methyl 7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxylate;hydrochloride?
The InChIKey is LOGVLHWPTAGSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2.ClH/c1-18-11(17)10-5-8(12(13,14)15)4-7-6-16-3-2-9(7)10;/h4-5,16H,2-3,6H2,1H3;1H.
What are the key properties of methyl 7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxylate;hydrochloride?
methyl 7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxylate;hydrochloride has a molecular weight of 295.69 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxylate;hydrochloride is sourced from PubChem (CID 56777020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).