methyl (2R)-1-chloro-2-(trifluoromethyl)aziridine-2-carboxylate

C5H5ClF3NO2 — CID 134995463

IUPACmethyl (2R)-1-chloro-2-(trifluoromethyl)aziridine-2-carboxylate
SMILESCOC(=O)[C@@]1(C(F)(F)F)CN1Cl
InChIInChI=1S/C5H5ClF3NO2/c1-12-3(11)4(2-10(4)6)5(7,8)9/h2H2,1H3/t4-,10?/m1/s1
InChIKeyNADYCIGNUFIEJE-CQIZIWTCSA-N
MW203.55 g/mol
LogP0.93
Rot. Bonds1

About methyl (2R)-1-chloro-2-(trifluoromethyl)aziridine-2-carboxylate

methyl (2R)-1-chloro-2-(trifluoromethyl)aziridine-2-carboxylate (PubChem CID 134995463) has the molecular formula C5H5ClF3NO2 and a molecular weight of 203.55 g/mol. Its IUPAC name is methyl (2R)-1-chloro-2-(trifluoromethyl)aziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-chloro-2-(trifluoromethyl)aziridine-2-carboxylate
PubChem CID134995463
Molecular FormulaC5H5ClF3NO2
Molecular Weight203.55 g/mol
Exact Mass203.00
IUPAC Namemethyl (2R)-1-chloro-2-(trifluoromethyl)aziridine-2-carboxylate
SMILESCOC(=O)[C@@]1(C(F)(F)F)CN1Cl
InChIInChI=1S/C5H5ClF3NO2/c1-12-3(11)4(2-10(4)6)5(7,8)9/h2H2,1H3/t4-,10?/m1/s1
InChIKeyNADYCIGNUFIEJE-CQIZIWTCSA-N
XLogP0.93
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.55
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-chloro-2-(trifluoromethyl)aziridine-2-carboxylate?
The IUPAC name of methyl (2R)-1-chloro-2-(trifluoromethyl)aziridine-2-carboxylate (CID 134995463) is methyl (2R)-1-chloro-2-(trifluoromethyl)aziridine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-chloro-2-(trifluoromethyl)aziridine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-chloro-2-(trifluoromethyl)aziridine-2-carboxylate is COC(=O)[C@@]1(C(F)(F)F)CN1Cl.
What is the InChIKey of methyl (2R)-1-chloro-2-(trifluoromethyl)aziridine-2-carboxylate?
The InChIKey is NADYCIGNUFIEJE-CQIZIWTCSA-N. The full InChI is InChI=1S/C5H5ClF3NO2/c1-12-3(11)4(2-10(4)6)5(7,8)9/h2H2,1H3/t4-,10?/m1/s1.
What are the key properties of methyl (2R)-1-chloro-2-(trifluoromethyl)aziridine-2-carboxylate?
methyl (2R)-1-chloro-2-(trifluoromethyl)aziridine-2-carboxylate has a molecular weight of 203.55 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-chloro-2-(trifluoromethyl)aziridine-2-carboxylate is sourced from PubChem (CID 134995463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).