3,4,5,6,7,8-hexafluoro-2-methylisoquinolin-1-one

C10H3F6NO — CID 154192713

IUPAC3,4,5,6,7,8-hexafluoro-2-methylisoquinolin-1-one
SMILESCn1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1=O
InChIInChI=1S/C10H3F6NO/c1-17-9(16)6(13)2-3(10(17)18)5(12)8(15)7(14)4(2)11/h1H3
InChIKeyACVSVCWPQNRRDF-UHFFFAOYSA-N
MW267.13 g/mol
LogP2.37
Rot. Bonds

About 3,4,5,6,7,8-hexafluoro-2-methylisoquinolin-1-one

3,4,5,6,7,8-hexafluoro-2-methylisoquinolin-1-one (PubChem CID 154192713) has the molecular formula C10H3F6NO and a molecular weight of 267.13 g/mol. Its IUPAC name is 3,4,5,6,7,8-hexafluoro-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name3,4,5,6,7,8-hexafluoro-2-methylisoquinolin-1-one
PubChem CID154192713
Molecular FormulaC10H3F6NO
Molecular Weight267.13 g/mol
Exact Mass267.01
IUPAC Name3,4,5,6,7,8-hexafluoro-2-methylisoquinolin-1-one
SMILESCn1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1=O
InChIInChI=1S/C10H3F6NO/c1-17-9(16)6(13)2-3(10(17)18)5(12)8(15)7(14)4(2)11/h1H3
InChIKeyACVSVCWPQNRRDF-UHFFFAOYSA-N
XLogP2.37
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.13
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6,7,8-hexafluoro-2-methylisoquinolin-1-one?
The IUPAC name of 3,4,5,6,7,8-hexafluoro-2-methylisoquinolin-1-one (CID 154192713) is 3,4,5,6,7,8-hexafluoro-2-methylisoquinolin-1-one.
What is the SMILES notation for 3,4,5,6,7,8-hexafluoro-2-methylisoquinolin-1-one?
The canonical SMILES for 3,4,5,6,7,8-hexafluoro-2-methylisoquinolin-1-one is Cn1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1=O.
What is the InChIKey of 3,4,5,6,7,8-hexafluoro-2-methylisoquinolin-1-one?
The InChIKey is ACVSVCWPQNRRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3F6NO/c1-17-9(16)6(13)2-3(10(17)18)5(12)8(15)7(14)4(2)11/h1H3.
What are the key properties of 3,4,5,6,7,8-hexafluoro-2-methylisoquinolin-1-one?
3,4,5,6,7,8-hexafluoro-2-methylisoquinolin-1-one has a molecular weight of 267.13 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6,7,8-hexafluoro-2-methylisoquinolin-1-one is sourced from PubChem (CID 154192713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).