2-[2,2-bis(trifluoromethyl)aziridin-1-yl]oxy-2-methylpropanediamide

C8H9F6N3O3 — CID 560273

IUPAC2-[2,2-bis(trifluoromethyl)aziridin-1-yl]oxy-2-methylpropanediamide
SMILESCC(ON1CC1(C(F)(F)F)C(F)(F)F)(C(N)=O)C(N)=O
InChIInChI=1S/C8H9F6N3O3/c1-5(3(15)18,4(16)19)20-17-2-6(17,7(9,10)11)8(12,13)14/h2H2,1H3,(H2,15,18)(H2,16,19)
InChIKeyLOTLOGCQOPQNGA-UHFFFAOYSA-N
MW309.17 g/mol
LogP-0.17
Rot. Bonds4

About 2-[2,2-bis(trifluoromethyl)aziridin-1-yl]oxy-2-methylpropanediamide

2-[2,2-bis(trifluoromethyl)aziridin-1-yl]oxy-2-methylpropanediamide (PubChem CID 560273) has the molecular formula C8H9F6N3O3 and a molecular weight of 309.17 g/mol. Its IUPAC name is 2-[2,2-bis(trifluoromethyl)aziridin-1-yl]oxy-2-methylpropanediamide.

Molecular Properties

Compound Name2-[2,2-bis(trifluoromethyl)aziridin-1-yl]oxy-2-methylpropanediamide
PubChem CID560273
Molecular FormulaC8H9F6N3O3
Molecular Weight309.17 g/mol
Exact Mass309.05
IUPAC Name2-[2,2-bis(trifluoromethyl)aziridin-1-yl]oxy-2-methylpropanediamide
SMILESCC(ON1CC1(C(F)(F)F)C(F)(F)F)(C(N)=O)C(N)=O
InChIInChI=1S/C8H9F6N3O3/c1-5(3(15)18,4(16)19)20-17-2-6(17,7(9,10)11)8(12,13)14/h2H2,1H3,(H2,15,18)(H2,16,19)
InChIKeyLOTLOGCQOPQNGA-UHFFFAOYSA-N
XLogP-0.17
TPSA98.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2,2-bis(trifluoromethyl)aziridin-1-yl]oxy-2-methylpropanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-2,2-bis(trifluoromethyl)aziridine
CID 533568
tert-butyl 3-amino-3-(trifluoromethyl)azetidine-1-carboxylate
CID 50986404
methyl (2R)-1-chloro-2-(trifluoromethyl)aziridine-2-carboxylate
CID 134995463
2-methyl-2-trimethylsilyloxypropanediamide
CID 141227635
[1-(trifluoromethyl)cyclopropyl]methyl carbamate
CID 151400404
1-[3-methoxy-3-(trifluoromethyl)azetidin-1-yl]-2,2-dimethylpropan-1-one
CID 137444491
cyclopentane;2,2-dimethylpropanamide
CID 90008477
cyclobutane;2,2-dimethylpropanamide
CID 145147245
2,2,3-trifluoro-3-hydroxybutanamide
CID 123215830
tert-butyl 3,3-difluoro-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate
CID 129320031
2,3,3-trifluoro-2-methylpropanamide
CID 139700951
acetic acid;2,2,2-trifluoroacetamide
CID 172805732

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-bis(trifluoromethyl)aziridin-1-yl]oxy-2-methylpropanediamide?
The IUPAC name of 2-[2,2-bis(trifluoromethyl)aziridin-1-yl]oxy-2-methylpropanediamide (CID 560273) is 2-[2,2-bis(trifluoromethyl)aziridin-1-yl]oxy-2-methylpropanediamide.
What is the SMILES notation for 2-[2,2-bis(trifluoromethyl)aziridin-1-yl]oxy-2-methylpropanediamide?
The canonical SMILES for 2-[2,2-bis(trifluoromethyl)aziridin-1-yl]oxy-2-methylpropanediamide is CC(ON1CC1(C(F)(F)F)C(F)(F)F)(C(N)=O)C(N)=O.
What is the InChIKey of 2-[2,2-bis(trifluoromethyl)aziridin-1-yl]oxy-2-methylpropanediamide?
The InChIKey is LOTLOGCQOPQNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F6N3O3/c1-5(3(15)18,4(16)19)20-17-2-6(17,7(9,10)11)8(12,13)14/h2H2,1H3,(H2,15,18)(H2,16,19).
What are the key properties of 2-[2,2-bis(trifluoromethyl)aziridin-1-yl]oxy-2-methylpropanediamide?
2-[2,2-bis(trifluoromethyl)aziridin-1-yl]oxy-2-methylpropanediamide has a molecular weight of 309.17 g/mol, XLogP of -0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis(trifluoromethyl)aziridin-1-yl]oxy-2-methylpropanediamide is sourced from PubChem (CID 560273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).