1,4-dimethyl-8-(trifluoromethyl)phenothiazin-3-one

C15H10F3NOS — CID 86268645

IUPAC1,4-dimethyl-8-(trifluoromethyl)phenothiazin-3-one
SMILESCc1cc(=O)c(C)c2sc3ccc(C(F)(F)F)cc3nc1-2
InChIInChI=1S/C15H10F3NOS/c1-7-5-11(20)8(2)14-13(7)19-10-6-9(15(16,17)18)3-4-12(10)21-14/h3-6H,1-2H3
InChIKeyJMGXGKZLXDMLFC-UHFFFAOYSA-N
MW309.31 g/mol
LogP4.40
Rot. Bonds

About 1,4-dimethyl-8-(trifluoromethyl)phenothiazin-3-one

1,4-dimethyl-8-(trifluoromethyl)phenothiazin-3-one (PubChem CID 86268645) has the molecular formula C15H10F3NOS and a molecular weight of 309.31 g/mol. Its IUPAC name is 1,4-dimethyl-8-(trifluoromethyl)phenothiazin-3-one.

Molecular Properties

Compound Name1,4-dimethyl-8-(trifluoromethyl)phenothiazin-3-one
PubChem CID86268645
Molecular FormulaC15H10F3NOS
Molecular Weight309.31 g/mol
Exact Mass309.04
IUPAC Name1,4-dimethyl-8-(trifluoromethyl)phenothiazin-3-one
SMILESCc1cc(=O)c(C)c2sc3ccc(C(F)(F)F)cc3nc1-2
InChIInChI=1S/C15H10F3NOS/c1-7-5-11(20)8(2)14-13(7)19-10-6-9(15(16,17)18)3-4-12(10)21-14/h3-6H,1-2H3
InChIKeyJMGXGKZLXDMLFC-UHFFFAOYSA-N
XLogP4.40
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-8-(trifluoromethyl)phenothiazin-3-one?
The IUPAC name of 1,4-dimethyl-8-(trifluoromethyl)phenothiazin-3-one (CID 86268645) is 1,4-dimethyl-8-(trifluoromethyl)phenothiazin-3-one.
What is the SMILES notation for 1,4-dimethyl-8-(trifluoromethyl)phenothiazin-3-one?
The canonical SMILES for 1,4-dimethyl-8-(trifluoromethyl)phenothiazin-3-one is Cc1cc(=O)c(C)c2sc3ccc(C(F)(F)F)cc3nc1-2.
What is the InChIKey of 1,4-dimethyl-8-(trifluoromethyl)phenothiazin-3-one?
The InChIKey is JMGXGKZLXDMLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NOS/c1-7-5-11(20)8(2)14-13(7)19-10-6-9(15(16,17)18)3-4-12(10)21-14/h3-6H,1-2H3.
What are the key properties of 1,4-dimethyl-8-(trifluoromethyl)phenothiazin-3-one?
1,4-dimethyl-8-(trifluoromethyl)phenothiazin-3-one has a molecular weight of 309.31 g/mol, XLogP of 4.40, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-8-(trifluoromethyl)phenothiazin-3-one is sourced from PubChem (CID 86268645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).