methyl 1-(2,2,2-trifluoroethyl)-4,5-dihydropyrrolo[2,3-f]isoquinoline-2-carboxylate

C15H13F3N2O2 — CID 68705504

IUPACmethyl 1-(2,2,2-trifluoroethyl)-4,5-dihydropyrrolo[2,3-f]isoquinoline-2-carboxylate
SMILESCOC(=O)c1cc2c(n1CC(F)(F)F)-c1ccncc1CC2
InChIInChI=1S/C15H13F3N2O2/c1-22-14(21)12-6-9-2-3-10-7-19-5-4-11(10)13(9)20(12)8-15(16,17)18/h4-7H,2-3,8H2,1H3
InChIKeyATSIQHWUQLTEEQ-UHFFFAOYSA-N
MW310.28 g/mol
LogP3.00
Rot. Bonds2

About methyl 1-(2,2,2-trifluoroethyl)-4,5-dihydropyrrolo[2,3-f]isoquinoline-2-carboxylate

methyl 1-(2,2,2-trifluoroethyl)-4,5-dihydropyrrolo[2,3-f]isoquinoline-2-carboxylate (PubChem CID 68705504) has the molecular formula C15H13F3N2O2 and a molecular weight of 310.28 g/mol. Its IUPAC name is methyl 1-(2,2,2-trifluoroethyl)-4,5-dihydropyrrolo[2,3-f]isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,2,2-trifluoroethyl)-4,5-dihydropyrrolo[2,3-f]isoquinoline-2-carboxylate
PubChem CID68705504
Molecular FormulaC15H13F3N2O2
Molecular Weight310.28 g/mol
Exact Mass310.09
IUPAC Namemethyl 1-(2,2,2-trifluoroethyl)-4,5-dihydropyrrolo[2,3-f]isoquinoline-2-carboxylate
SMILESCOC(=O)c1cc2c(n1CC(F)(F)F)-c1ccncc1CC2
InChIInChI=1S/C15H13F3N2O2/c1-22-14(21)12-6-9-2-3-10-7-19-5-4-11(10)13(9)20(12)8-15(16,17)18/h4-7H,2-3,8H2,1H3
InChIKeyATSIQHWUQLTEEQ-UHFFFAOYSA-N
XLogP3.00
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,2,2-trifluoroethyl)-4,5-dihydropyrrolo[2,3-f]isoquinoline-2-carboxylate?
The IUPAC name of methyl 1-(2,2,2-trifluoroethyl)-4,5-dihydropyrrolo[2,3-f]isoquinoline-2-carboxylate (CID 68705504) is methyl 1-(2,2,2-trifluoroethyl)-4,5-dihydropyrrolo[2,3-f]isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 1-(2,2,2-trifluoroethyl)-4,5-dihydropyrrolo[2,3-f]isoquinoline-2-carboxylate?
The canonical SMILES for methyl 1-(2,2,2-trifluoroethyl)-4,5-dihydropyrrolo[2,3-f]isoquinoline-2-carboxylate is COC(=O)c1cc2c(n1CC(F)(F)F)-c1ccncc1CC2.
What is the InChIKey of methyl 1-(2,2,2-trifluoroethyl)-4,5-dihydropyrrolo[2,3-f]isoquinoline-2-carboxylate?
The InChIKey is ATSIQHWUQLTEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O2/c1-22-14(21)12-6-9-2-3-10-7-19-5-4-11(10)13(9)20(12)8-15(16,17)18/h4-7H,2-3,8H2,1H3.
What are the key properties of methyl 1-(2,2,2-trifluoroethyl)-4,5-dihydropyrrolo[2,3-f]isoquinoline-2-carboxylate?
methyl 1-(2,2,2-trifluoroethyl)-4,5-dihydropyrrolo[2,3-f]isoquinoline-2-carboxylate has a molecular weight of 310.28 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,2,2-trifluoroethyl)-4,5-dihydropyrrolo[2,3-f]isoquinoline-2-carboxylate is sourced from PubChem (CID 68705504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).