4-(1,2-benzothiazol-4-yloxy)-3-(trifluoromethyl)aniline;1-fluoro-4-nitro-2-(trifluoromethyl)benzene

C21H12F7N3O3S — CID 158607453

IUPAC4-(1,2-benzothiazol-4-yloxy)-3-(trifluoromethyl)aniline;1-fluoro-4-nitro-2-(trifluoromethyl)benzene
SMILESNc1ccc(Oc2cccc3sncc23)c(C(F)(F)F)c1.O=[N+]([O-])c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C14H9F3N2OS.C7H3F4NO2/c15-14(16,17)10-6-8(18)4-5-12(10)20-11-2-1-3-13-9(11)7-19-21-13;8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h1-7H,18H2;1-3H
InChIKeyHWKJEDUMZYGILB-UHFFFAOYSA-N
MW519.40 g/mol
LogP7.44
Rot. Bonds3

About 4-(1,2-benzothiazol-4-yloxy)-3-(trifluoromethyl)aniline;1-fluoro-4-nitro-2-(trifluoromethyl)benzene

4-(1,2-benzothiazol-4-yloxy)-3-(trifluoromethyl)aniline;1-fluoro-4-nitro-2-(trifluoromethyl)benzene (PubChem CID 158607453) has the molecular formula C21H12F7N3O3S and a molecular weight of 519.40 g/mol. Its IUPAC name is 4-(1,2-benzothiazol-4-yloxy)-3-(trifluoromethyl)aniline;1-fluoro-4-nitro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-(1,2-benzothiazol-4-yloxy)-3-(trifluoromethyl)aniline;1-fluoro-4-nitro-2-(trifluoromethyl)benzene
PubChem CID158607453
Molecular FormulaC21H12F7N3O3S
Molecular Weight519.40 g/mol
Exact Mass519.05
IUPAC Name4-(1,2-benzothiazol-4-yloxy)-3-(trifluoromethyl)aniline;1-fluoro-4-nitro-2-(trifluoromethyl)benzene
SMILESNc1ccc(Oc2cccc3sncc23)c(C(F)(F)F)c1.O=[N+]([O-])c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C14H9F3N2OS.C7H3F4NO2/c15-14(16,17)10-6-8(18)4-5-12(10)20-11-2-1-3-13-9(11)7-19-21-13;8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h1-7H,18H2;1-3H
InChIKeyHWKJEDUMZYGILB-UHFFFAOYSA-N
XLogP7.44
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.40
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 4-(1,2-benzothiazol-4-yloxy)-3-(trifluoromethyl)aniline;1-fluoro-4-nitro-2-(trifluoromethyl)benzene?
The IUPAC name of 4-(1,2-benzothiazol-4-yloxy)-3-(trifluoromethyl)aniline;1-fluoro-4-nitro-2-(trifluoromethyl)benzene (CID 158607453) is 4-(1,2-benzothiazol-4-yloxy)-3-(trifluoromethyl)aniline;1-fluoro-4-nitro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-(1,2-benzothiazol-4-yloxy)-3-(trifluoromethyl)aniline;1-fluoro-4-nitro-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-(1,2-benzothiazol-4-yloxy)-3-(trifluoromethyl)aniline;1-fluoro-4-nitro-2-(trifluoromethyl)benzene is Nc1ccc(Oc2cccc3sncc23)c(C(F)(F)F)c1.O=[N+]([O-])c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 4-(1,2-benzothiazol-4-yloxy)-3-(trifluoromethyl)aniline;1-fluoro-4-nitro-2-(trifluoromethyl)benzene?
The InChIKey is HWKJEDUMZYGILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2OS.C7H3F4NO2/c15-14(16,17)10-6-8(18)4-5-12(10)20-11-2-1-3-13-9(11)7-19-21-13;8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h1-7H,18H2;1-3H.
What are the key properties of 4-(1,2-benzothiazol-4-yloxy)-3-(trifluoromethyl)aniline;1-fluoro-4-nitro-2-(trifluoromethyl)benzene?
4-(1,2-benzothiazol-4-yloxy)-3-(trifluoromethyl)aniline;1-fluoro-4-nitro-2-(trifluoromethyl)benzene has a molecular weight of 519.40 g/mol, XLogP of 7.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-benzothiazol-4-yloxy)-3-(trifluoromethyl)aniline;1-fluoro-4-nitro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 158607453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).