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

C13H12F3NO3 — CID 58959738

IUPACmethyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C13H12F3NO3/c1-20-11(18)9-2-3-10-7-17(5-4-8(10)6-9)12(19)13(14,15)16/h2-3,6H,4-5,7H2,1H3
InChIKeyWFHQQOIKMVIABD-UHFFFAOYSA-N
MW287.24 g/mol
LogP1.92
Rot. Bonds1

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

methyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate (PubChem CID 58959738) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is methyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
PubChem CID58959738
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Namemethyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C13H12F3NO3/c1-20-11(18)9-2-3-10-7-17(5-4-8(10)6-9)12(19)13(14,15)16/h2-3,6H,4-5,7H2,1H3
InChIKeyWFHQQOIKMVIABD-UHFFFAOYSA-N
XLogP1.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 8-iodo-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 170083839
methyl 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58147386
ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
CID 91090693
1-(6-amino-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 129048506
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 615216
methyl 2-cyclopentyl-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582498
methyl 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 68508040
methyl 2-(1-amino-1-oxopropan-2-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582500
2,2,2-trifluoro-1-(5-methoxy-1,3-dihydroisoindol-2-yl)ethanone
CID 170005081
ethane;2,2,2-trifluoro-1-(7-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 143691363
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582515

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The IUPAC name of methyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate (CID 58959738) is methyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The canonical SMILES for methyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate is COC(=O)c1ccc2c(c1)CCN(C(=O)C(F)(F)F)C2.
What is the InChIKey of methyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate?
The InChIKey is WFHQQOIKMVIABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-20-11(18)9-2-3-10-7-17(5-4-8(10)6-9)12(19)13(14,15)16/h2-3,6H,4-5,7H2,1H3.
What are the key properties of methyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate?
methyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate has a molecular weight of 287.24 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate is sourced from PubChem (CID 58959738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).