8-fluoro-7-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one

C10H7F4NO — CID 66802009

IUPAC8-fluoro-7-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(C(F)(F)F)c(F)c21
InChIInChI=1S/C10H7F4NO/c11-8-6(10(12,13)14)2-1-5-3-4-15-9(16)7(5)8/h1-2H,3-4H2,(H,15,16)
InChIKeySEUFSIVCSNFKLP-UHFFFAOYSA-N
MW233.16 g/mol
LogP2.13
Rot. Bonds

About 8-fluoro-7-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one

8-fluoro-7-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 66802009) has the molecular formula C10H7F4NO and a molecular weight of 233.16 g/mol. Its IUPAC name is 8-fluoro-7-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name8-fluoro-7-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID66802009
Molecular FormulaC10H7F4NO
Molecular Weight233.16 g/mol
Exact Mass233.05
IUPAC Name8-fluoro-7-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(C(F)(F)F)c(F)c21
InChIInChI=1S/C10H7F4NO/c11-8-6(10(12,13)14)2-1-5-3-4-15-9(16)7(5)8/h1-2H,3-4H2,(H,15,16)
InChIKeySEUFSIVCSNFKLP-UHFFFAOYSA-N
XLogP2.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.16
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-7-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 8-fluoro-7-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one (CID 66802009) is 8-fluoro-7-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 8-fluoro-7-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 8-fluoro-7-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2ccc(C(F)(F)F)c(F)c21.
What is the InChIKey of 8-fluoro-7-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is SEUFSIVCSNFKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F4NO/c11-8-6(10(12,13)14)2-1-5-3-4-15-9(16)7(5)8/h1-2H,3-4H2,(H,15,16).
What are the key properties of 8-fluoro-7-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one?
8-fluoro-7-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 233.16 g/mol, XLogP of 2.13, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-7-(trifluoromethyl)-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 66802009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).