1-[(5S,8R)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]-3-(2,3,4-trifluorophenyl)propan-1-one

C18H16F3NO2 — CID 158660839

IUPAC1-[(5S,8R)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]-3-(2,3,4-trifluorophenyl)propan-1-one
SMILESO=C(CCc1ccc(F)c(F)c1F)[C@H]1CC[C@@H](O)c2ncccc21
InChIInChI=1S/C18H16F3NO2/c19-13-6-3-10(16(20)17(13)21)4-7-14(23)11-5-8-15(24)18-12(11)2-1-9-22-18/h1-3,6,9,11,15,24H,4-5,7-8H2/t11-,15+/m0/s1
InChIKeyICSVASKRGGPPRJ-XHDPSFHLSA-N
MW335.33 g/mol
LogP3.61
Rot. Bonds4

About 1-[(5S,8R)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]-3-(2,3,4-trifluorophenyl)propan-1-one

1-[(5S,8R)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]-3-(2,3,4-trifluorophenyl)propan-1-one (PubChem CID 158660839) has the molecular formula C18H16F3NO2 and a molecular weight of 335.33 g/mol. Its IUPAC name is 1-[(5S,8R)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]-3-(2,3,4-trifluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[(5S,8R)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]-3-(2,3,4-trifluorophenyl)propan-1-one
PubChem CID158660839
Molecular FormulaC18H16F3NO2
Molecular Weight335.33 g/mol
Exact Mass335.11
IUPAC Name1-[(5S,8R)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]-3-(2,3,4-trifluorophenyl)propan-1-one
SMILESO=C(CCc1ccc(F)c(F)c1F)[C@H]1CC[C@@H](O)c2ncccc21
InChIInChI=1S/C18H16F3NO2/c19-13-6-3-10(16(20)17(13)21)4-7-14(23)11-5-8-15(24)18-12(11)2-1-9-22-18/h1-3,6,9,11,15,24H,4-5,7-8H2/t11-,15+/m0/s1
InChIKeyICSVASKRGGPPRJ-XHDPSFHLSA-N
XLogP3.61
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S,8R)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]-3-(2,3,4-trifluorophenyl)propan-1-one?
The IUPAC name of 1-[(5S,8R)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]-3-(2,3,4-trifluorophenyl)propan-1-one (CID 158660839) is 1-[(5S,8R)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]-3-(2,3,4-trifluorophenyl)propan-1-one.
What is the SMILES notation for 1-[(5S,8R)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]-3-(2,3,4-trifluorophenyl)propan-1-one?
The canonical SMILES for 1-[(5S,8R)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]-3-(2,3,4-trifluorophenyl)propan-1-one is O=C(CCc1ccc(F)c(F)c1F)[C@H]1CC[C@@H](O)c2ncccc21.
What is the InChIKey of 1-[(5S,8R)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]-3-(2,3,4-trifluorophenyl)propan-1-one?
The InChIKey is ICSVASKRGGPPRJ-XHDPSFHLSA-N. The full InChI is InChI=1S/C18H16F3NO2/c19-13-6-3-10(16(20)17(13)21)4-7-14(23)11-5-8-15(24)18-12(11)2-1-9-22-18/h1-3,6,9,11,15,24H,4-5,7-8H2/t11-,15+/m0/s1.
What are the key properties of 1-[(5S,8R)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]-3-(2,3,4-trifluorophenyl)propan-1-one?
1-[(5S,8R)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]-3-(2,3,4-trifluorophenyl)propan-1-one has a molecular weight of 335.33 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,8R)-8-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]-3-(2,3,4-trifluorophenyl)propan-1-one is sourced from PubChem (CID 158660839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).