(3-nitrophenyl)-[2-(trifluoromethyl)phenothiazin-10-yl]methanone

C20H11F3N2O3S — CID 1118068

IUPAC(3-nitrophenyl)-[2-(trifluoromethyl)phenothiazin-10-yl]methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C20H11F3N2O3S/c21-20(22,23)13-8-9-18-16(11-13)24(15-6-1-2-7-17(15)29-18)19(26)12-4-3-5-14(10-12)25(27)28/h1-11H
InChIKeyUKWQBAZOXICXNG-UHFFFAOYSA-N
MW416.38 g/mol
LogP6.06
Rot. Bonds2

About (3-nitrophenyl)-[2-(trifluoromethyl)phenothiazin-10-yl]methanone

(3-nitrophenyl)-[2-(trifluoromethyl)phenothiazin-10-yl]methanone (PubChem CID 1118068) has the molecular formula C20H11F3N2O3S and a molecular weight of 416.38 g/mol. Its IUPAC name is (3-nitrophenyl)-[2-(trifluoromethyl)phenothiazin-10-yl]methanone.

Molecular Properties

Compound Name(3-nitrophenyl)-[2-(trifluoromethyl)phenothiazin-10-yl]methanone
PubChem CID1118068
Molecular FormulaC20H11F3N2O3S
Molecular Weight416.38 g/mol
Exact Mass416.04
IUPAC Name(3-nitrophenyl)-[2-(trifluoromethyl)phenothiazin-10-yl]methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C20H11F3N2O3S/c21-20(22,23)13-8-9-18-16(11-13)24(15-6-1-2-7-17(15)29-18)19(26)12-4-3-5-14(10-12)25(27)28/h1-11H
InChIKeyUKWQBAZOXICXNG-UHFFFAOYSA-N
XLogP6.06
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.38
LogP ≤ 56.06
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)-[2-(trifluoromethyl)phenothiazin-10-yl]methanone?
The IUPAC name of (3-nitrophenyl)-[2-(trifluoromethyl)phenothiazin-10-yl]methanone (CID 1118068) is (3-nitrophenyl)-[2-(trifluoromethyl)phenothiazin-10-yl]methanone.
What is the SMILES notation for (3-nitrophenyl)-[2-(trifluoromethyl)phenothiazin-10-yl]methanone?
The canonical SMILES for (3-nitrophenyl)-[2-(trifluoromethyl)phenothiazin-10-yl]methanone is O=C(c1cccc([N+](=O)[O-])c1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21.
What is the InChIKey of (3-nitrophenyl)-[2-(trifluoromethyl)phenothiazin-10-yl]methanone?
The InChIKey is UKWQBAZOXICXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F3N2O3S/c21-20(22,23)13-8-9-18-16(11-13)24(15-6-1-2-7-17(15)29-18)19(26)12-4-3-5-14(10-12)25(27)28/h1-11H.
What are the key properties of (3-nitrophenyl)-[2-(trifluoromethyl)phenothiazin-10-yl]methanone?
(3-nitrophenyl)-[2-(trifluoromethyl)phenothiazin-10-yl]methanone has a molecular weight of 416.38 g/mol, XLogP of 6.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)-[2-(trifluoromethyl)phenothiazin-10-yl]methanone is sourced from PubChem (CID 1118068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).