(3-morpholin-4-yloxadiaziridin-2-yl)oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C16H14Cl2F3N3O6 — CID 118239256

IUPAC(3-morpholin-4-yloxadiaziridin-2-yl)oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESO=C(OCOn1on1N1CCOCC1)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F
InChIInChI=1S/C16H14Cl2F3N3O6/c17-10-5-9-6-11(14(16(19,20)21)29-13(9)12(18)7-10)15(25)27-8-28-24-23(30-24)22-1-3-26-4-2-22/h5-7,14H,1-4,8H2
InChIKeyAVZIGHWZIBOFEQ-UHFFFAOYSA-N
MW472.20 g/mol
LogP2.49
Rot. Bonds5

About (3-morpholin-4-yloxadiaziridin-2-yl)oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

(3-morpholin-4-yloxadiaziridin-2-yl)oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 118239256) has the molecular formula C16H14Cl2F3N3O6 and a molecular weight of 472.20 g/mol. Its IUPAC name is (3-morpholin-4-yloxadiaziridin-2-yl)oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name(3-morpholin-4-yloxadiaziridin-2-yl)oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID118239256
Molecular FormulaC16H14Cl2F3N3O6
Molecular Weight472.20 g/mol
Exact Mass471.02
IUPAC Name(3-morpholin-4-yloxadiaziridin-2-yl)oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESO=C(OCOn1on1N1CCOCC1)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F
InChIInChI=1S/C16H14Cl2F3N3O6/c17-10-5-9-6-11(14(16(19,20)21)29-13(9)12(18)7-10)15(25)27-8-28-24-23(30-24)22-1-3-26-4-2-22/h5-7,14H,1-4,8H2
InChIKeyAVZIGHWZIBOFEQ-UHFFFAOYSA-N
XLogP2.49
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.20
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-morpholin-4-yloxadiaziridin-2-yl)oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of (3-morpholin-4-yloxadiaziridin-2-yl)oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 118239256) is (3-morpholin-4-yloxadiaziridin-2-yl)oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for (3-morpholin-4-yloxadiaziridin-2-yl)oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for (3-morpholin-4-yloxadiaziridin-2-yl)oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is O=C(OCOn1on1N1CCOCC1)C1=Cc2cc(Cl)cc(Cl)c2OC1C(F)(F)F.
What is the InChIKey of (3-morpholin-4-yloxadiaziridin-2-yl)oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is AVZIGHWZIBOFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2F3N3O6/c17-10-5-9-6-11(14(16(19,20)21)29-13(9)12(18)7-10)15(25)27-8-28-24-23(30-24)22-1-3-26-4-2-22/h5-7,14H,1-4,8H2.
What are the key properties of (3-morpholin-4-yloxadiaziridin-2-yl)oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
(3-morpholin-4-yloxadiaziridin-2-yl)oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 472.20 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-morpholin-4-yloxadiaziridin-2-yl)oxymethyl 6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 118239256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).