methyl 2-[3-(trifluoromethyl)diaziridin-3-yl]benzoate

C10H9F3N2O2 — CID 133062073

IUPACmethyl 2-[3-(trifluoromethyl)diaziridin-3-yl]benzoate
SMILESCOC(=O)c1ccccc1C1(C(F)(F)F)NN1
InChIInChI=1S/C10H9F3N2O2/c1-17-8(16)6-4-2-3-5-7(6)9(14-15-9)10(11,12)13/h2-5,14-15H,1H3
InChIKeyOSEIKFZRYOFGQO-UHFFFAOYSA-N
MW246.19 g/mol
LogP1.30
Rot. Bonds2

About methyl 2-[3-(trifluoromethyl)diaziridin-3-yl]benzoate

methyl 2-[3-(trifluoromethyl)diaziridin-3-yl]benzoate (PubChem CID 133062073) has the molecular formula C10H9F3N2O2 and a molecular weight of 246.19 g/mol. Its IUPAC name is methyl 2-[3-(trifluoromethyl)diaziridin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-(trifluoromethyl)diaziridin-3-yl]benzoate
PubChem CID133062073
Molecular FormulaC10H9F3N2O2
Molecular Weight246.19 g/mol
Exact Mass246.06
IUPAC Namemethyl 2-[3-(trifluoromethyl)diaziridin-3-yl]benzoate
SMILESCOC(=O)c1ccccc1C1(C(F)(F)F)NN1
InChIInChI=1S/C10H9F3N2O2/c1-17-8(16)6-4-2-3-5-7(6)9(14-15-9)10(11,12)13/h2-5,14-15H,1H3
InChIKeyOSEIKFZRYOFGQO-UHFFFAOYSA-N
XLogP1.30
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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methyl 2-(1-aminocyclopropyl)benzoate;hydrochloride
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methyl 2-[1,1,1,3,3,3-hexafluoro-2-(2-methoxycarbonylphenyl)propan-2-yl]benzoate
CID 139743551
methyl 2-(2,2,3,3,4,4,4-heptafluorobutanoyl)benzoate
CID 146010980
methyl 2-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(trifluoromethyl)diaziridin-3-yl]benzoate?
The IUPAC name of methyl 2-[3-(trifluoromethyl)diaziridin-3-yl]benzoate (CID 133062073) is methyl 2-[3-(trifluoromethyl)diaziridin-3-yl]benzoate.
What is the SMILES notation for methyl 2-[3-(trifluoromethyl)diaziridin-3-yl]benzoate?
The canonical SMILES for methyl 2-[3-(trifluoromethyl)diaziridin-3-yl]benzoate is COC(=O)c1ccccc1C1(C(F)(F)F)NN1.
What is the InChIKey of methyl 2-[3-(trifluoromethyl)diaziridin-3-yl]benzoate?
The InChIKey is OSEIKFZRYOFGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O2/c1-17-8(16)6-4-2-3-5-7(6)9(14-15-9)10(11,12)13/h2-5,14-15H,1H3.
What are the key properties of methyl 2-[3-(trifluoromethyl)diaziridin-3-yl]benzoate?
methyl 2-[3-(trifluoromethyl)diaziridin-3-yl]benzoate has a molecular weight of 246.19 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(trifluoromethyl)diaziridin-3-yl]benzoate is sourced from PubChem (CID 133062073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).