methyl 2-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetate

C14H14F3NO3 — CID 58970310

IUPACmethyl 2-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C14H14F3NO3/c1-21-12(19)7-9-2-3-10-4-5-18(8-11(10)6-9)13(20)14(15,16)17/h2-3,6H,4-5,7-8H2,1H3
InChIKeyOGXOBFXOXHGPRG-UHFFFAOYSA-N
MW301.26 g/mol
LogP1.85
Rot. Bonds2

About methyl 2-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetate

methyl 2-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetate (PubChem CID 58970310) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is methyl 2-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetate
PubChem CID58970310
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Namemethyl 2-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetate
SMILESCOC(=O)Cc1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C14H14F3NO3/c1-21-12(19)7-9-2-3-10-4-5-18(8-11(10)6-9)13(20)14(15,16)17/h2-3,6H,4-5,7-8H2,1H3
InChIKeyOGXOBFXOXHGPRG-UHFFFAOYSA-N
XLogP1.85
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetate?
The IUPAC name of methyl 2-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetate (CID 58970310) is methyl 2-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetate.
What is the SMILES notation for methyl 2-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetate?
The canonical SMILES for methyl 2-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetate is COC(=O)Cc1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2.
What is the InChIKey of methyl 2-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetate?
The InChIKey is OGXOBFXOXHGPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-21-12(19)7-9-2-3-10-4-5-18(8-11(10)6-9)13(20)14(15,16)17/h2-3,6H,4-5,7-8H2,1H3.
What are the key properties of methyl 2-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetate?
methyl 2-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetate has a molecular weight of 301.26 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetate is sourced from PubChem (CID 58970310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).