methyl 1-(trifluoromethyl)-5,6,7,8-tetrahydroisoquinoline-3-carboxylate

C12H12F3NO2 — CID 135043364

IUPACmethyl 1-(trifluoromethyl)-5,6,7,8-tetrahydroisoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c(c(C(F)(F)F)n1)CCCC2
InChIInChI=1S/C12H12F3NO2/c1-18-11(17)9-6-7-4-2-3-5-8(7)10(16-9)12(13,14)15/h6H,2-5H2,1H3
InChIKeyHORNSXUOCOQWAN-UHFFFAOYSA-N
MW259.23 g/mol
LogP2.77
Rot. Bonds1

About methyl 1-(trifluoromethyl)-5,6,7,8-tetrahydroisoquinoline-3-carboxylate

methyl 1-(trifluoromethyl)-5,6,7,8-tetrahydroisoquinoline-3-carboxylate (PubChem CID 135043364) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is methyl 1-(trifluoromethyl)-5,6,7,8-tetrahydroisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(trifluoromethyl)-5,6,7,8-tetrahydroisoquinoline-3-carboxylate
PubChem CID135043364
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Namemethyl 1-(trifluoromethyl)-5,6,7,8-tetrahydroisoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c(c(C(F)(F)F)n1)CCCC2
InChIInChI=1S/C12H12F3NO2/c1-18-11(17)9-6-7-4-2-3-5-8(7)10(16-9)12(13,14)15/h6H,2-5H2,1H3
InChIKeyHORNSXUOCOQWAN-UHFFFAOYSA-N
XLogP2.77
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 3-isoquinolinecarboxylate
CID 725374
4-Phenylpyridine-2,6-dicarboxylic acid
CID 12843432
Dimethyl pyridine-2,6-carboxylate
CID 79549
Ethyl 3,4-dimethylquinoline-2-carboxylate;hydrochloride
CID 16196364
Methyl 5,8-dioxoquinoline-2-carboxylate
CID 9859230
Methyl quinoline-2-carboxylate
CID 421738
Methyl 6-methylpyridine-2-carboxylate
CID 73022
Ethyl 6-methylpyridine-2-carboxylate
CID 564597
Ethyl isoquinolin-3-carboxylate
CID 11435602
Quinaldate
CID 3538644
(4-Fluorophenyl)methyl quinoline-2-carboxylate
CID 2400148
(4-Methylphenyl)methyl quinoline-2-carboxylate
CID 2630702

Frequently Asked Questions

What is the IUPAC name of methyl 1-(trifluoromethyl)-5,6,7,8-tetrahydroisoquinoline-3-carboxylate?
The IUPAC name of methyl 1-(trifluoromethyl)-5,6,7,8-tetrahydroisoquinoline-3-carboxylate (CID 135043364) is methyl 1-(trifluoromethyl)-5,6,7,8-tetrahydroisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 1-(trifluoromethyl)-5,6,7,8-tetrahydroisoquinoline-3-carboxylate?
The canonical SMILES for methyl 1-(trifluoromethyl)-5,6,7,8-tetrahydroisoquinoline-3-carboxylate is COC(=O)c1cc2c(c(C(F)(F)F)n1)CCCC2.
What is the InChIKey of methyl 1-(trifluoromethyl)-5,6,7,8-tetrahydroisoquinoline-3-carboxylate?
The InChIKey is HORNSXUOCOQWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2/c1-18-11(17)9-6-7-4-2-3-5-8(7)10(16-9)12(13,14)15/h6H,2-5H2,1H3.
What are the key properties of methyl 1-(trifluoromethyl)-5,6,7,8-tetrahydroisoquinoline-3-carboxylate?
methyl 1-(trifluoromethyl)-5,6,7,8-tetrahydroisoquinoline-3-carboxylate has a molecular weight of 259.23 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(trifluoromethyl)-5,6,7,8-tetrahydroisoquinoline-3-carboxylate is sourced from PubChem (CID 135043364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).