ethyl 2-acetamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoropropanoate

C16H19F3N2O3 — CID 658739

IUPACethyl 2-acetamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(NC(C)=O)(N1CCc2ccccc2C1)C(F)(F)F
InChIInChI=1S/C16H19F3N2O3/c1-3-24-14(23)15(16(17,18)19,20-11(2)22)21-9-8-12-6-4-5-7-13(12)10-21/h4-7H,3,8-10H2,1-2H3,(H,20,22)
InChIKeyXRUWKERGOBKZNP-UHFFFAOYSA-N
MW344.33 g/mol
LogP2.00
Rot. Bonds4

About ethyl 2-acetamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoropropanoate

ethyl 2-acetamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoropropanoate (PubChem CID 658739) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is ethyl 2-acetamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoropropanoate
PubChem CID658739
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Nameethyl 2-acetamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(NC(C)=O)(N1CCc2ccccc2C1)C(F)(F)F
InChIInChI=1S/C16H19F3N2O3/c1-3-24-14(23)15(16(17,18)19,20-11(2)22)21-9-8-12-6-4-5-7-13(12)10-21/h4-7H,3,8-10H2,1-2H3,(H,20,22)
InChIKeyXRUWKERGOBKZNP-UHFFFAOYSA-N
XLogP2.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-acetamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoropropanoate (CID 658739) is ethyl 2-acetamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-acetamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-acetamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoropropanoate is CCOC(=O)C(NC(C)=O)(N1CCc2ccccc2C1)C(F)(F)F.
What is the InChIKey of ethyl 2-acetamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoropropanoate?
The InChIKey is XRUWKERGOBKZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c1-3-24-14(23)15(16(17,18)19,20-11(2)22)21-9-8-12-6-4-5-7-13(12)10-21/h4-7H,3,8-10H2,1-2H3,(H,20,22).
What are the key properties of ethyl 2-acetamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoropropanoate?
ethyl 2-acetamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoropropanoate has a molecular weight of 344.33 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoropropanoate is sourced from PubChem (CID 658739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).