2-bromo-8-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one

C12H11BrF3NO2 — CID 166517681

IUPAC2-bromo-8-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one
SMILESCC(Oc1cccc2c1C(=O)N(Br)CC2)C(F)(F)F
InChIInChI=1S/C12H11BrF3NO2/c1-7(12(14,15)16)19-9-4-2-3-8-5-6-17(13)11(18)10(8)9/h2-4,7H,5-6H2,1H3
InChIKeyAWXFGWCQVRBXMD-UHFFFAOYSA-N
MW338.12 g/mol
LogP3.32
Rot. Bonds2

About 2-bromo-8-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one

2-bromo-8-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one (PubChem CID 166517681) has the molecular formula C12H11BrF3NO2 and a molecular weight of 338.12 g/mol. Its IUPAC name is 2-bromo-8-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-bromo-8-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one
PubChem CID166517681
Molecular FormulaC12H11BrF3NO2
Molecular Weight338.12 g/mol
Exact Mass336.99
IUPAC Name2-bromo-8-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one
SMILESCC(Oc1cccc2c1C(=O)N(Br)CC2)C(F)(F)F
InChIInChI=1S/C12H11BrF3NO2/c1-7(12(14,15)16)19-9-4-2-3-8-5-6-17(13)11(18)10(8)9/h2-4,7H,5-6H2,1H3
InChIKeyAWXFGWCQVRBXMD-UHFFFAOYSA-N
XLogP3.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.12
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-8-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-bromo-8-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one (CID 166517681) is 2-bromo-8-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-bromo-8-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-bromo-8-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one is CC(Oc1cccc2c1C(=O)N(Br)CC2)C(F)(F)F.
What is the InChIKey of 2-bromo-8-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one?
The InChIKey is AWXFGWCQVRBXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3NO2/c1-7(12(14,15)16)19-9-4-2-3-8-5-6-17(13)11(18)10(8)9/h2-4,7H,5-6H2,1H3.
What are the key properties of 2-bromo-8-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one?
2-bromo-8-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one has a molecular weight of 338.12 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-8-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 166517681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).