methyl 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)aziridin-1-yl]-2-methylbenzoate

C18H14Cl2F3NO2 — CID 58497948

IUPACmethyl 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)aziridin-1-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(N2CC2(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1C
InChIInChI=1S/C18H14Cl2F3NO2/c1-10-5-14(3-4-15(10)16(25)26-2)24-9-17(24,18(21,22)23)11-6-12(19)8-13(20)7-11/h3-8H,9H2,1-2H3
InChIKeyOJLBGBDVCLGVNG-UHFFFAOYSA-N
MW404.22 g/mol
LogP5.37
Rot. Bonds3

About methyl 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)aziridin-1-yl]-2-methylbenzoate

methyl 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)aziridin-1-yl]-2-methylbenzoate (PubChem CID 58497948) has the molecular formula C18H14Cl2F3NO2 and a molecular weight of 404.22 g/mol. Its IUPAC name is methyl 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)aziridin-1-yl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)aziridin-1-yl]-2-methylbenzoate
PubChem CID58497948
Molecular FormulaC18H14Cl2F3NO2
Molecular Weight404.22 g/mol
Exact Mass403.04
IUPAC Namemethyl 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)aziridin-1-yl]-2-methylbenzoate
SMILESCOC(=O)c1ccc(N2CC2(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1C
InChIInChI=1S/C18H14Cl2F3NO2/c1-10-5-14(3-4-15(10)16(25)26-2)24-9-17(24,18(21,22)23)11-6-12(19)8-13(20)7-11/h3-8H,9H2,1-2H3
InChIKeyOJLBGBDVCLGVNG-UHFFFAOYSA-N
XLogP5.37
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.22
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)aziridin-1-yl]-2-methylbenzoate?
The IUPAC name of methyl 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)aziridin-1-yl]-2-methylbenzoate (CID 58497948) is methyl 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)aziridin-1-yl]-2-methylbenzoate.
What is the SMILES notation for methyl 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)aziridin-1-yl]-2-methylbenzoate?
The canonical SMILES for methyl 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)aziridin-1-yl]-2-methylbenzoate is COC(=O)c1ccc(N2CC2(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1C.
What is the InChIKey of methyl 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)aziridin-1-yl]-2-methylbenzoate?
The InChIKey is OJLBGBDVCLGVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2F3NO2/c1-10-5-14(3-4-15(10)16(25)26-2)24-9-17(24,18(21,22)23)11-6-12(19)8-13(20)7-11/h3-8H,9H2,1-2H3.
What are the key properties of methyl 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)aziridin-1-yl]-2-methylbenzoate?
methyl 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)aziridin-1-yl]-2-methylbenzoate has a molecular weight of 404.22 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)aziridin-1-yl]-2-methylbenzoate is sourced from PubChem (CID 58497948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).