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

C16H16F3NO3 — CID 86592988

IUPACethyl 3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C16H16F3NO3/c1-2-23-14(21)6-4-11-3-5-12-7-8-20(10-13(12)9-11)15(22)16(17,18)19/h3-6,9H,2,7-8,10H2,1H3
InChIKeyJQTSQIYLIAAWPG-UHFFFAOYSA-N
MW327.30 g/mol
LogP2.71
Rot. Bonds3

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

ethyl 3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enoate (PubChem CID 86592988) has the molecular formula C16H16F3NO3 and a molecular weight of 327.30 g/mol. Its IUPAC name is ethyl 3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enoate
PubChem CID86592988
Molecular FormulaC16H16F3NO3
Molecular Weight327.30 g/mol
Exact Mass327.11
IUPAC Nameethyl 3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C16H16F3NO3/c1-2-23-14(21)6-4-11-3-5-12-7-8-20(10-13(12)9-11)15(22)16(17,18)19/h3-6,9H,2,7-8,10H2,1H3
InChIKeyJQTSQIYLIAAWPG-UHFFFAOYSA-N
XLogP2.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enoate (CID 86592988) is ethyl 3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enoate is CCOC(=O)C=Cc1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2.
What is the InChIKey of ethyl 3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enoate?
The InChIKey is JQTSQIYLIAAWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO3/c1-2-23-14(21)6-4-11-3-5-12-7-8-20(10-13(12)9-11)15(22)16(17,18)19/h3-6,9H,2,7-8,10H2,1H3.
What are the key properties of ethyl 3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enoate?
ethyl 3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enoate has a molecular weight of 327.30 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enoate is sourced from PubChem (CID 86592988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).