3-(2-fluoroethoxy)-7-nitro-10H-phenothiazine

C14H11FN2O3S — CID 70692880

IUPAC3-(2-fluoroethoxy)-7-nitro-10H-phenothiazine
SMILESO=[N+]([O-])c1ccc2c(c1)Sc1cc(OCCF)ccc1N2
InChIInChI=1S/C14H11FN2O3S/c15-5-6-20-10-2-4-12-14(8-10)21-13-7-9(17(18)19)1-3-11(13)16-12/h1-4,7-8,16H,5-6H2
InChIKeyYLFOKDQDWWSPHW-UHFFFAOYSA-N
MW306.32 g/mol
LogP4.15
Rot. Bonds4

About 3-(2-fluoroethoxy)-7-nitro-10H-phenothiazine

3-(2-fluoroethoxy)-7-nitro-10H-phenothiazine (PubChem CID 70692880) has the molecular formula C14H11FN2O3S and a molecular weight of 306.32 g/mol. Its IUPAC name is 3-(2-fluoroethoxy)-7-nitro-10H-phenothiazine.

Molecular Properties

Compound Name3-(2-fluoroethoxy)-7-nitro-10H-phenothiazine
PubChem CID70692880
Molecular FormulaC14H11FN2O3S
Molecular Weight306.32 g/mol
Exact Mass306.05
IUPAC Name3-(2-fluoroethoxy)-7-nitro-10H-phenothiazine
SMILESO=[N+]([O-])c1ccc2c(c1)Sc1cc(OCCF)ccc1N2
InChIInChI=1S/C14H11FN2O3S/c15-5-6-20-10-2-4-12-14(8-10)21-13-7-9(17(18)19)1-3-11(13)16-12/h1-4,7-8,16H,5-6H2
InChIKeyYLFOKDQDWWSPHW-UHFFFAOYSA-N
XLogP4.15
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoroethoxy)-7-nitro-10H-phenothiazine?
The IUPAC name of 3-(2-fluoroethoxy)-7-nitro-10H-phenothiazine (CID 70692880) is 3-(2-fluoroethoxy)-7-nitro-10H-phenothiazine.
What is the SMILES notation for 3-(2-fluoroethoxy)-7-nitro-10H-phenothiazine?
The canonical SMILES for 3-(2-fluoroethoxy)-7-nitro-10H-phenothiazine is O=[N+]([O-])c1ccc2c(c1)Sc1cc(OCCF)ccc1N2.
What is the InChIKey of 3-(2-fluoroethoxy)-7-nitro-10H-phenothiazine?
The InChIKey is YLFOKDQDWWSPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O3S/c15-5-6-20-10-2-4-12-14(8-10)21-13-7-9(17(18)19)1-3-11(13)16-12/h1-4,7-8,16H,5-6H2.
What are the key properties of 3-(2-fluoroethoxy)-7-nitro-10H-phenothiazine?
3-(2-fluoroethoxy)-7-nitro-10H-phenothiazine has a molecular weight of 306.32 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoroethoxy)-7-nitro-10H-phenothiazine is sourced from PubChem (CID 70692880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).