methyl 1-[2-(trifluoromethyl)phenyl]aziridine-2-carboxylate

C11H10F3NO2 — CID 117009928

IUPACmethyl 1-[2-(trifluoromethyl)phenyl]aziridine-2-carboxylate
SMILESCOC(=O)C1CN1c1ccccc1C(F)(F)F
InChIInChI=1S/C11H10F3NO2/c1-17-10(16)9-6-15(9)8-5-3-2-4-7(8)11(12,13)14/h2-5,9H,6H2,1H3
InChIKeyURXADXFJVVDEBI-UHFFFAOYSA-N
MW245.20 g/mol
LogP2.07
Rot. Bonds2

About methyl 1-[2-(trifluoromethyl)phenyl]aziridine-2-carboxylate

methyl 1-[2-(trifluoromethyl)phenyl]aziridine-2-carboxylate (PubChem CID 117009928) has the molecular formula C11H10F3NO2 and a molecular weight of 245.20 g/mol. Its IUPAC name is methyl 1-[2-(trifluoromethyl)phenyl]aziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(trifluoromethyl)phenyl]aziridine-2-carboxylate
PubChem CID117009928
Molecular FormulaC11H10F3NO2
Molecular Weight245.20 g/mol
Exact Mass245.07
IUPAC Namemethyl 1-[2-(trifluoromethyl)phenyl]aziridine-2-carboxylate
SMILESCOC(=O)C1CN1c1ccccc1C(F)(F)F
InChIInChI=1S/C11H10F3NO2/c1-17-10(16)9-6-15(9)8-5-3-2-4-7(8)11(12,13)14/h2-5,9H,6H2,1H3
InChIKeyURXADXFJVVDEBI-UHFFFAOYSA-N
XLogP2.07
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 52.07
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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Related Compounds

methyl 1-(2-ethoxyphenyl)aziridine-2-carboxylate
CID 117009920
2-[2-(2-methoxycarbonylpyrrolidin-1-yl)phenyl]-2-methylpropanoic acid
CID 82537738
methyl 1-(2,4-dimethylphenyl)aziridine-2-carboxylate
CID 117009891
2-methyl-1-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 79371880
methyl 1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 65483438
methyl 1-[4-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carboxylate
CID 115538322
methyl (2R,5S)-5-[2-(trifluoromethyl)phenyl]oxolane-2-carboxylate
CID 96581599
methyl 4-[[2-(trifluoromethyl)phenyl]methyl]morpholine-3-carboxylate
CID 115670698
methyl (4R)-1-(3-oxobutanoyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 87142987
methyl 1-(3-oxobutanoyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 87142988
methyl (2S)-1-(4-methoxyphenyl)aziridine-2-carboxylate
CID 102355680
methyl 1-(2-aminophenyl)pyrrolidine-2-carboxylate
CID 53402483

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(trifluoromethyl)phenyl]aziridine-2-carboxylate?
The IUPAC name of methyl 1-[2-(trifluoromethyl)phenyl]aziridine-2-carboxylate (CID 117009928) is methyl 1-[2-(trifluoromethyl)phenyl]aziridine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(trifluoromethyl)phenyl]aziridine-2-carboxylate?
The canonical SMILES for methyl 1-[2-(trifluoromethyl)phenyl]aziridine-2-carboxylate is COC(=O)C1CN1c1ccccc1C(F)(F)F.
What is the InChIKey of methyl 1-[2-(trifluoromethyl)phenyl]aziridine-2-carboxylate?
The InChIKey is URXADXFJVVDEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO2/c1-17-10(16)9-6-15(9)8-5-3-2-4-7(8)11(12,13)14/h2-5,9H,6H2,1H3.
What are the key properties of methyl 1-[2-(trifluoromethyl)phenyl]aziridine-2-carboxylate?
methyl 1-[2-(trifluoromethyl)phenyl]aziridine-2-carboxylate has a molecular weight of 245.20 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(trifluoromethyl)phenyl]aziridine-2-carboxylate is sourced from PubChem (CID 117009928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).