8-chloro-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydro-2H-isoquinolin-1-one

C12H11ClF3NO2 — CID 86723709

IUPAC8-chloro-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(Oc1ccc2c(c1Cl)C(=O)NCC2)C(F)(F)F
InChIInChI=1S/C12H11ClF3NO2/c1-6(12(14,15)16)19-8-3-2-7-4-5-17-11(18)9(7)10(8)13/h2-3,6H,4-5H2,1H3,(H,17,18)
InChIKeySMLPBJVTMMMOFB-UHFFFAOYSA-N
MW293.67 g/mol
LogP2.96
Rot. Bonds2

About 8-chloro-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydro-2H-isoquinolin-1-one

8-chloro-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 86723709) has the molecular formula C12H11ClF3NO2 and a molecular weight of 293.67 g/mol. Its IUPAC name is 8-chloro-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID86723709
Molecular FormulaC12H11ClF3NO2
Molecular Weight293.67 g/mol
Exact Mass293.04
IUPAC Name8-chloro-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(Oc1ccc2c(c1Cl)C(=O)NCC2)C(F)(F)F
InChIInChI=1S/C12H11ClF3NO2/c1-6(12(14,15)16)19-8-3-2-7-4-5-17-11(18)9(7)10(8)13/h2-3,6H,4-5H2,1H3,(H,17,18)
InChIKeySMLPBJVTMMMOFB-UHFFFAOYSA-N
XLogP2.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.67
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 8-chloro-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydro-2H-isoquinolin-1-one (CID 86723709) is 8-chloro-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 8-chloro-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 8-chloro-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydro-2H-isoquinolin-1-one is CC(Oc1ccc2c(c1Cl)C(=O)NCC2)C(F)(F)F.
What is the InChIKey of 8-chloro-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is SMLPBJVTMMMOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NO2/c1-6(12(14,15)16)19-8-3-2-7-4-5-17-11(18)9(7)10(8)13/h2-3,6H,4-5H2,1H3,(H,17,18).
What are the key properties of 8-chloro-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydro-2H-isoquinolin-1-one?
8-chloro-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 293.67 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 86723709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).