ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]aziridine-2-carboxylate

C12H11ClF3NO2 — CID 142676278

IUPACethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]aziridine-2-carboxylate
SMILESCCOC(=O)C1NC1c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H11ClF3NO2/c1-2-19-11(18)10-9(17-10)6-3-4-8(13)7(5-6)12(14,15)16/h3-5,9-10,17H,2H2,1H3
InChIKeyNGXSVHDBVRMGKI-UHFFFAOYSA-N
MW293.67 g/mol
LogP2.93
Rot. Bonds3

About ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]aziridine-2-carboxylate

ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]aziridine-2-carboxylate (PubChem CID 142676278) has the molecular formula C12H11ClF3NO2 and a molecular weight of 293.67 g/mol. Its IUPAC name is ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]aziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]aziridine-2-carboxylate
PubChem CID142676278
Molecular FormulaC12H11ClF3NO2
Molecular Weight293.67 g/mol
Exact Mass293.04
IUPAC Nameethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]aziridine-2-carboxylate
SMILESCCOC(=O)C1NC1c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H11ClF3NO2/c1-2-19-11(18)10-9(17-10)6-3-4-8(13)7(5-6)12(14,15)16/h3-5,9-10,17H,2H2,1H3
InChIKeyNGXSVHDBVRMGKI-UHFFFAOYSA-N
XLogP2.93
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.67
LogP ≤ 52.93
H-Bond Donors ≤ 51
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 ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]aziridine-2-carboxylate?
The IUPAC name of ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]aziridine-2-carboxylate (CID 142676278) is ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]aziridine-2-carboxylate.
What is the SMILES notation for ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]aziridine-2-carboxylate?
The canonical SMILES for ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]aziridine-2-carboxylate is CCOC(=O)C1NC1c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]aziridine-2-carboxylate?
The InChIKey is NGXSVHDBVRMGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NO2/c1-2-19-11(18)10-9(17-10)6-3-4-8(13)7(5-6)12(14,15)16/h3-5,9-10,17H,2H2,1H3.
What are the key properties of ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]aziridine-2-carboxylate?
ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]aziridine-2-carboxylate has a molecular weight of 293.67 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]aziridine-2-carboxylate is sourced from PubChem (CID 142676278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).