6-bromo-8-propan-2-yloxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one

C14H15BrF3NO2 — CID 170259815

IUPAC6-bromo-8-propan-2-yloxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
SMILESCC(C)Oc1cc(Br)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIInChI=1S/C14H15BrF3NO2/c1-8(2)21-11-6-10(15)5-9-3-4-19(7-14(16,17)18)13(20)12(9)11/h5-6,8H,3-4,7H2,1-2H3
InChIKeyUUZVUIJSUMYEJW-UHFFFAOYSA-N
MW366.18 g/mol
LogP3.80
Rot. Bonds3

About 6-bromo-8-propan-2-yloxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one

6-bromo-8-propan-2-yloxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 170259815) has the molecular formula C14H15BrF3NO2 and a molecular weight of 366.18 g/mol. Its IUPAC name is 6-bromo-8-propan-2-yloxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-bromo-8-propan-2-yloxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID170259815
Molecular FormulaC14H15BrF3NO2
Molecular Weight366.18 g/mol
Exact Mass365.02
IUPAC Name6-bromo-8-propan-2-yloxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
SMILESCC(C)Oc1cc(Br)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIInChI=1S/C14H15BrF3NO2/c1-8(2)21-11-6-10(15)5-9-3-4-19(7-14(16,17)18)13(20)12(9)11/h5-6,8H,3-4,7H2,1-2H3
InChIKeyUUZVUIJSUMYEJW-UHFFFAOYSA-N
XLogP3.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.18
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-propan-2-yloxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-bromo-8-propan-2-yloxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one (CID 170259815) is 6-bromo-8-propan-2-yloxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-bromo-8-propan-2-yloxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-bromo-8-propan-2-yloxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one is CC(C)Oc1cc(Br)cc2c1C(=O)N(CC(F)(F)F)CC2.
What is the InChIKey of 6-bromo-8-propan-2-yloxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is UUZVUIJSUMYEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3NO2/c1-8(2)21-11-6-10(15)5-9-3-4-19(7-14(16,17)18)13(20)12(9)11/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 6-bromo-8-propan-2-yloxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
6-bromo-8-propan-2-yloxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 366.18 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-propan-2-yloxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 170259815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).