4-(3,4,5-trifluorophenyl)-2H-isoquinolin-1-one

C15H8F3NO — CID 71558225

IUPAC4-(3,4,5-trifluorophenyl)-2H-isoquinolin-1-one
SMILESO=c1[nH]cc(-c2cc(F)c(F)c(F)c2)c2ccccc12
InChIInChI=1S/C15H8F3NO/c16-12-5-8(6-13(17)14(12)18)11-7-19-15(20)10-4-2-1-3-9(10)11/h1-7H,(H,19,20)
InChIKeyKVTDZFQXISKJIV-UHFFFAOYSA-N
MW275.23 g/mol
LogP3.61
Rot. Bonds1

About 4-(3,4,5-trifluorophenyl)-2H-isoquinolin-1-one

4-(3,4,5-trifluorophenyl)-2H-isoquinolin-1-one (PubChem CID 71558225) has the molecular formula C15H8F3NO and a molecular weight of 275.23 g/mol. Its IUPAC name is 4-(3,4,5-trifluorophenyl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-(3,4,5-trifluorophenyl)-2H-isoquinolin-1-one
PubChem CID71558225
Molecular FormulaC15H8F3NO
Molecular Weight275.23 g/mol
Exact Mass275.06
IUPAC Name4-(3,4,5-trifluorophenyl)-2H-isoquinolin-1-one
SMILESO=c1[nH]cc(-c2cc(F)c(F)c(F)c2)c2ccccc12
InChIInChI=1S/C15H8F3NO/c16-12-5-8(6-13(17)14(12)18)11-7-19-15(20)10-4-2-1-3-9(10)11/h1-7H,(H,19,20)
InChIKeyKVTDZFQXISKJIV-UHFFFAOYSA-N
XLogP3.61
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-(3,4,5-trifluorophenyl)-2H-isoquinolin-1-one?
The IUPAC name of 4-(3,4,5-trifluorophenyl)-2H-isoquinolin-1-one (CID 71558225) is 4-(3,4,5-trifluorophenyl)-2H-isoquinolin-1-one.
What is the SMILES notation for 4-(3,4,5-trifluorophenyl)-2H-isoquinolin-1-one?
The canonical SMILES for 4-(3,4,5-trifluorophenyl)-2H-isoquinolin-1-one is O=c1[nH]cc(-c2cc(F)c(F)c(F)c2)c2ccccc12.
What is the InChIKey of 4-(3,4,5-trifluorophenyl)-2H-isoquinolin-1-one?
The InChIKey is KVTDZFQXISKJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3NO/c16-12-5-8(6-13(17)14(12)18)11-7-19-15(20)10-4-2-1-3-9(10)11/h1-7H,(H,19,20).
What are the key properties of 4-(3,4,5-trifluorophenyl)-2H-isoquinolin-1-one?
4-(3,4,5-trifluorophenyl)-2H-isoquinolin-1-one has a molecular weight of 275.23 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,5-trifluorophenyl)-2H-isoquinolin-1-one is sourced from PubChem (CID 71558225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).