7-nitro-2-(trifluoromethyl)-10H-phenothiazine

C13H7F3N2O2S — CID 4677573

IUPAC7-nitro-2-(trifluoromethyl)-10H-phenothiazine
SMILESO=[N+]([O-])c1ccc2c(c1)Sc1ccc(C(F)(F)F)cc1N2
InChIInChI=1S/C13H7F3N2O2S/c14-13(15,16)7-1-4-11-10(5-7)17-9-3-2-8(18(19)20)6-12(9)21-11/h1-6,17H
InChIKeyLLVCJYBCDMKVPS-UHFFFAOYSA-N
MW312.27 g/mol
LogP4.82
Rot. Bonds1

About 7-nitro-2-(trifluoromethyl)-10H-phenothiazine

7-nitro-2-(trifluoromethyl)-10H-phenothiazine (PubChem CID 4677573) has the molecular formula C13H7F3N2O2S and a molecular weight of 312.27 g/mol. Its IUPAC name is 7-nitro-2-(trifluoromethyl)-10H-phenothiazine.

Molecular Properties

Compound Name7-nitro-2-(trifluoromethyl)-10H-phenothiazine
PubChem CID4677573
Molecular FormulaC13H7F3N2O2S
Molecular Weight312.27 g/mol
Exact Mass312.02
IUPAC Name7-nitro-2-(trifluoromethyl)-10H-phenothiazine
SMILESO=[N+]([O-])c1ccc2c(c1)Sc1ccc(C(F)(F)F)cc1N2
InChIInChI=1S/C13H7F3N2O2S/c14-13(15,16)7-1-4-11-10(5-7)17-9-3-2-8(18(19)20)6-12(9)21-11/h1-6,17H
InChIKeyLLVCJYBCDMKVPS-UHFFFAOYSA-N
XLogP4.82
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-nitro-2-(trifluoromethyl)-10H-phenothiazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-nitro-2-(trifluoromethyl)-10H-phenothiazine?
The IUPAC name of 7-nitro-2-(trifluoromethyl)-10H-phenothiazine (CID 4677573) is 7-nitro-2-(trifluoromethyl)-10H-phenothiazine.
What is the SMILES notation for 7-nitro-2-(trifluoromethyl)-10H-phenothiazine?
The canonical SMILES for 7-nitro-2-(trifluoromethyl)-10H-phenothiazine is O=[N+]([O-])c1ccc2c(c1)Sc1ccc(C(F)(F)F)cc1N2.
What is the InChIKey of 7-nitro-2-(trifluoromethyl)-10H-phenothiazine?
The InChIKey is LLVCJYBCDMKVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O2S/c14-13(15,16)7-1-4-11-10(5-7)17-9-3-2-8(18(19)20)6-12(9)21-11/h1-6,17H.
What are the key properties of 7-nitro-2-(trifluoromethyl)-10H-phenothiazine?
7-nitro-2-(trifluoromethyl)-10H-phenothiazine has a molecular weight of 312.27 g/mol, XLogP of 4.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-2-(trifluoromethyl)-10H-phenothiazine is sourced from PubChem (CID 4677573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).