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

C17H20F3NO3 — CID 58597283

IUPACethyl 4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]butanoate
SMILESCCOC(=O)CCCc1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C17H20F3NO3/c1-2-24-15(22)5-3-4-12-6-7-13-8-9-21(11-14(13)10-12)16(23)17(18,19)20/h6-7,10H,2-5,8-9,11H2,1H3
InChIKeyQDXVYUYKUXYRDT-UHFFFAOYSA-N
MW343.35 g/mol
LogP3.02
Rot. Bonds5

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

ethyl 4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]butanoate (PubChem CID 58597283) has the molecular formula C17H20F3NO3 and a molecular weight of 343.35 g/mol. Its IUPAC name is ethyl 4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]butanoate
PubChem CID58597283
Molecular FormulaC17H20F3NO3
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC Nameethyl 4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]butanoate
SMILESCCOC(=O)CCCc1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C17H20F3NO3/c1-2-24-15(22)5-3-4-12-6-7-13-8-9-21(11-14(13)10-12)16(23)17(18,19)20/h6-7,10H,2-5,8-9,11H2,1H3
InChIKeyQDXVYUYKUXYRDT-UHFFFAOYSA-N
XLogP3.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]butanoate?
The IUPAC name of ethyl 4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]butanoate (CID 58597283) is ethyl 4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]butanoate.
What is the SMILES notation for ethyl 4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]butanoate?
The canonical SMILES for ethyl 4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]butanoate is CCOC(=O)CCCc1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2.
What is the InChIKey of ethyl 4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]butanoate?
The InChIKey is QDXVYUYKUXYRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO3/c1-2-24-15(22)5-3-4-12-6-7-13-8-9-21(11-14(13)10-12)16(23)17(18,19)20/h6-7,10H,2-5,8-9,11H2,1H3.
What are the key properties of ethyl 4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]butanoate?
ethyl 4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]butanoate has a molecular weight of 343.35 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]butanoate is sourced from PubChem (CID 58597283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).