methyl 1-(diethylaminomethyl)-2-(trifluoromethyl)aziridine-2-carboxylate

C10H17F3N2O2 — CID 134884334

IUPACmethyl 1-(diethylaminomethyl)-2-(trifluoromethyl)aziridine-2-carboxylate
SMILESCCN(CC)CN1CC1(C(=O)OC)C(F)(F)F
InChIInChI=1S/C10H17F3N2O2/c1-4-14(5-2)7-15-6-9(15,8(16)17-3)10(11,12)13/h4-7H2,1-3H3
InChIKeyXCUPIMDARJWVOD-UHFFFAOYSA-N
MW254.25 g/mol
LogP1.08
Rot. Bonds5

About methyl 1-(diethylaminomethyl)-2-(trifluoromethyl)aziridine-2-carboxylate

methyl 1-(diethylaminomethyl)-2-(trifluoromethyl)aziridine-2-carboxylate (PubChem CID 134884334) has the molecular formula C10H17F3N2O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is methyl 1-(diethylaminomethyl)-2-(trifluoromethyl)aziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(diethylaminomethyl)-2-(trifluoromethyl)aziridine-2-carboxylate
PubChem CID134884334
Molecular FormulaC10H17F3N2O2
Molecular Weight254.25 g/mol
Exact Mass254.12
IUPAC Namemethyl 1-(diethylaminomethyl)-2-(trifluoromethyl)aziridine-2-carboxylate
SMILESCCN(CC)CN1CC1(C(=O)OC)C(F)(F)F
InChIInChI=1S/C10H17F3N2O2/c1-4-14(5-2)7-15-6-9(15,8(16)17-3)10(11,12)13/h4-7H2,1-3H3
InChIKeyXCUPIMDARJWVOD-UHFFFAOYSA-N
XLogP1.08
TPSA32.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(diethylaminomethyl)-2-(trifluoromethyl)aziridine-2-carboxylate?
The IUPAC name of methyl 1-(diethylaminomethyl)-2-(trifluoromethyl)aziridine-2-carboxylate (CID 134884334) is methyl 1-(diethylaminomethyl)-2-(trifluoromethyl)aziridine-2-carboxylate.
What is the SMILES notation for methyl 1-(diethylaminomethyl)-2-(trifluoromethyl)aziridine-2-carboxylate?
The canonical SMILES for methyl 1-(diethylaminomethyl)-2-(trifluoromethyl)aziridine-2-carboxylate is CCN(CC)CN1CC1(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 1-(diethylaminomethyl)-2-(trifluoromethyl)aziridine-2-carboxylate?
The InChIKey is XCUPIMDARJWVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O2/c1-4-14(5-2)7-15-6-9(15,8(16)17-3)10(11,12)13/h4-7H2,1-3H3.
What are the key properties of methyl 1-(diethylaminomethyl)-2-(trifluoromethyl)aziridine-2-carboxylate?
methyl 1-(diethylaminomethyl)-2-(trifluoromethyl)aziridine-2-carboxylate has a molecular weight of 254.25 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(diethylaminomethyl)-2-(trifluoromethyl)aziridine-2-carboxylate is sourced from PubChem (CID 134884334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).