2,2,2-trifluoro-1-phenothiazin-5-ylethanone

C14H8F3NOS — CID 88677209

IUPAC2,2,2-trifluoro-1-phenothiazin-5-ylethanone
SMILESO=C(S1=c2ccccc2=Nc2ccccc21)C(F)(F)F
InChIInChI=1S/C14H8F3NOS/c15-14(16,17)13(19)20-11-7-3-1-5-9(11)18-10-6-2-4-8-12(10)20/h1-8H
InChIKeyHVQRUOVUMXZXLF-UHFFFAOYSA-N
MW295.29 g/mol
LogP3.62
Rot. Bonds

About 2,2,2-trifluoro-1-phenothiazin-5-ylethanone

2,2,2-trifluoro-1-phenothiazin-5-ylethanone (PubChem CID 88677209) has the molecular formula C14H8F3NOS and a molecular weight of 295.29 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-phenothiazin-5-ylethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-phenothiazin-5-ylethanone
PubChem CID88677209
Molecular FormulaC14H8F3NOS
Molecular Weight295.29 g/mol
Exact Mass295.03
IUPAC Name2,2,2-trifluoro-1-phenothiazin-5-ylethanone
SMILESO=C(S1=c2ccccc2=Nc2ccccc21)C(F)(F)F
InChIInChI=1S/C14H8F3NOS/c15-14(16,17)13(19)20-11-7-3-1-5-9(11)18-10-6-2-4-8-12(10)20/h1-8H
InChIKeyHVQRUOVUMXZXLF-UHFFFAOYSA-N
XLogP3.62
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-phenothiazin-5-ylethanone?
The IUPAC name of 2,2,2-trifluoro-1-phenothiazin-5-ylethanone (CID 88677209) is 2,2,2-trifluoro-1-phenothiazin-5-ylethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-phenothiazin-5-ylethanone?
The canonical SMILES for 2,2,2-trifluoro-1-phenothiazin-5-ylethanone is O=C(S1=c2ccccc2=Nc2ccccc21)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-phenothiazin-5-ylethanone?
The InChIKey is HVQRUOVUMXZXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NOS/c15-14(16,17)13(19)20-11-7-3-1-5-9(11)18-10-6-2-4-8-12(10)20/h1-8H.
What are the key properties of 2,2,2-trifluoro-1-phenothiazin-5-ylethanone?
2,2,2-trifluoro-1-phenothiazin-5-ylethanone has a molecular weight of 295.29 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-phenothiazin-5-ylethanone is sourced from PubChem (CID 88677209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).