methyl 8-iodo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate

C13H11F3INO3 — CID 170083839

IUPACmethyl 8-iodo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCOC(=O)c1cc(I)c2c(c1)CCN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C13H11F3INO3/c1-21-11(19)8-4-7-2-3-18(12(20)13(14,15)16)6-9(7)10(17)5-8/h4-5H,2-3,6H2,1H3
InChIKeyREPFMSZKQHGUDQ-UHFFFAOYSA-N
MW413.13 g/mol
LogP2.52
Rot. Bonds1

About methyl 8-iodo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate

methyl 8-iodo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate (PubChem CID 170083839) has the molecular formula C13H11F3INO3 and a molecular weight of 413.13 g/mol. Its IUPAC name is methyl 8-iodo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 8-iodo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
PubChem CID170083839
Molecular FormulaC13H11F3INO3
Molecular Weight413.13 g/mol
Exact Mass412.97
IUPAC Namemethyl 8-iodo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCOC(=O)c1cc(I)c2c(c1)CCN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C13H11F3INO3/c1-21-11(19)8-4-7-2-3-18(12(20)13(14,15)16)6-9(7)10(17)5-8/h4-5H,2-3,6H2,1H3
InChIKeyREPFMSZKQHGUDQ-UHFFFAOYSA-N
XLogP2.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.13
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 8-iodo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The IUPAC name of methyl 8-iodo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate (CID 170083839) is methyl 8-iodo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 8-iodo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The canonical SMILES for methyl 8-iodo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate is COC(=O)c1cc(I)c2c(c1)CCN(C(=O)C(F)(F)F)C2.
What is the InChIKey of methyl 8-iodo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The InChIKey is REPFMSZKQHGUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3INO3/c1-21-11(19)8-4-7-2-3-18(12(20)13(14,15)16)6-9(7)10(17)5-8/h4-5H,2-3,6H2,1H3.
What are the key properties of methyl 8-iodo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate?
methyl 8-iodo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate has a molecular weight of 413.13 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-iodo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate is sourced from PubChem (CID 170083839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).