4-(4-hydroxyphenyl)-2-(2,2,2-trifluoroacetyl)-1,3,4,6,8,8a-hexahydroisoquinolin-7-one

C17H16F3NO3 — CID 91308123

IUPAC4-(4-hydroxyphenyl)-2-(2,2,2-trifluoroacetyl)-1,3,4,6,8,8a-hexahydroisoquinolin-7-one
SMILESO=C1CC=C2C(C1)CN(C(=O)C(F)(F)F)CC2c1ccc(O)cc1
InChIInChI=1S/C17H16F3NO3/c18-17(19,20)16(24)21-8-11-7-13(23)5-6-14(11)15(9-21)10-1-3-12(22)4-2-10/h1-4,6,11,15,22H,5,7-9H2
InChIKeyDNXSSYQLLVFMEU-UHFFFAOYSA-N
MW339.31 g/mol
LogP2.79
Rot. Bonds1

About 4-(4-hydroxyphenyl)-2-(2,2,2-trifluoroacetyl)-1,3,4,6,8,8a-hexahydroisoquinolin-7-one

4-(4-hydroxyphenyl)-2-(2,2,2-trifluoroacetyl)-1,3,4,6,8,8a-hexahydroisoquinolin-7-one (PubChem CID 91308123) has the molecular formula C17H16F3NO3 and a molecular weight of 339.31 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)-2-(2,2,2-trifluoroacetyl)-1,3,4,6,8,8a-hexahydroisoquinolin-7-one.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)-2-(2,2,2-trifluoroacetyl)-1,3,4,6,8,8a-hexahydroisoquinolin-7-one
PubChem CID91308123
Molecular FormulaC17H16F3NO3
Molecular Weight339.31 g/mol
Exact Mass339.11
IUPAC Name4-(4-hydroxyphenyl)-2-(2,2,2-trifluoroacetyl)-1,3,4,6,8,8a-hexahydroisoquinolin-7-one
SMILESO=C1CC=C2C(C1)CN(C(=O)C(F)(F)F)CC2c1ccc(O)cc1
InChIInChI=1S/C17H16F3NO3/c18-17(19,20)16(24)21-8-11-7-13(23)5-6-14(11)15(9-21)10-1-3-12(22)4-2-10/h1-4,6,11,15,22H,5,7-9H2
InChIKeyDNXSSYQLLVFMEU-UHFFFAOYSA-N
XLogP2.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)-2-(2,2,2-trifluoroacetyl)-1,3,4,6,8,8a-hexahydroisoquinolin-7-one?
The IUPAC name of 4-(4-hydroxyphenyl)-2-(2,2,2-trifluoroacetyl)-1,3,4,6,8,8a-hexahydroisoquinolin-7-one (CID 91308123) is 4-(4-hydroxyphenyl)-2-(2,2,2-trifluoroacetyl)-1,3,4,6,8,8a-hexahydroisoquinolin-7-one.
What is the SMILES notation for 4-(4-hydroxyphenyl)-2-(2,2,2-trifluoroacetyl)-1,3,4,6,8,8a-hexahydroisoquinolin-7-one?
The canonical SMILES for 4-(4-hydroxyphenyl)-2-(2,2,2-trifluoroacetyl)-1,3,4,6,8,8a-hexahydroisoquinolin-7-one is O=C1CC=C2C(C1)CN(C(=O)C(F)(F)F)CC2c1ccc(O)cc1.
What is the InChIKey of 4-(4-hydroxyphenyl)-2-(2,2,2-trifluoroacetyl)-1,3,4,6,8,8a-hexahydroisoquinolin-7-one?
The InChIKey is DNXSSYQLLVFMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO3/c18-17(19,20)16(24)21-8-11-7-13(23)5-6-14(11)15(9-21)10-1-3-12(22)4-2-10/h1-4,6,11,15,22H,5,7-9H2.
What are the key properties of 4-(4-hydroxyphenyl)-2-(2,2,2-trifluoroacetyl)-1,3,4,6,8,8a-hexahydroisoquinolin-7-one?
4-(4-hydroxyphenyl)-2-(2,2,2-trifluoroacetyl)-1,3,4,6,8,8a-hexahydroisoquinolin-7-one has a molecular weight of 339.31 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)-2-(2,2,2-trifluoroacetyl)-1,3,4,6,8,8a-hexahydroisoquinolin-7-one is sourced from PubChem (CID 91308123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).