3-(4-tert-butylphenyl)-3-(trifluoromethyl)diaziridine

C12H15F3N2 — CID 90146381

IUPAC3-(4-tert-butylphenyl)-3-(trifluoromethyl)diaziridine
SMILESCC(C)(C)c1ccc(C2(C(F)(F)F)NN2)cc1
InChIInChI=1S/C12H15F3N2/c1-10(2,3)8-4-6-9(7-5-8)11(16-17-11)12(13,14)15/h4-7,16-17H,1-3H3
InChIKeyLTQRHXMLKYLMPS-UHFFFAOYSA-N
MW244.26 g/mol
LogP2.81
Rot. Bonds1

About 3-(4-tert-butylphenyl)-3-(trifluoromethyl)diaziridine

3-(4-tert-butylphenyl)-3-(trifluoromethyl)diaziridine (PubChem CID 90146381) has the molecular formula C12H15F3N2 and a molecular weight of 244.26 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-3-(trifluoromethyl)diaziridine.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-3-(trifluoromethyl)diaziridine
PubChem CID90146381
Molecular FormulaC12H15F3N2
Molecular Weight244.26 g/mol
Exact Mass244.12
IUPAC Name3-(4-tert-butylphenyl)-3-(trifluoromethyl)diaziridine
SMILESCC(C)(C)c1ccc(C2(C(F)(F)F)NN2)cc1
InChIInChI=1S/C12H15F3N2/c1-10(2,3)8-4-6-9(7-5-8)11(16-17-11)12(13,14)15/h4-7,16-17H,1-3H3
InChIKeyLTQRHXMLKYLMPS-UHFFFAOYSA-N
XLogP2.81
TPSA43.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Phenyl-3-(trifluoromethyl)diaziridine
CID 604480
3-(4-Methylphenyl)-3-(trifluoromethyl)diaziridine
CID 11629799
3-(4-Iodophenyl)-3-(trifluoromethyl)diaziridine
CID 11716621
[3,3,3-Trifluoro-1-(4-methylphenyl)propyl]hydrazine;hydrochloride
CID 164678886
(4-Tert-butylphenyl)(difluoro)methyl azide
CID 640465
1-(1-(4-(Trifluoromethyl)phenyl)ethyl)hydrazine
CID 20361958
[3-Methyl-4-(trifluoromethyl)phenyl]methylhydrazine
CID 20367177
Benzenemethanamine, 3-[3-(trifluoromethyl)-3-diaziridinyl]-
CID 21069852
3-m-Tolyl-3-(trifluoromethyl)diaziridine
CID 21069870
3-Trifluoromethyl-4-methylbenzylhydrazine
CID 23334287
{1-[4-(Trifluoromethyl)phenyl]butyl}hydrazine
CID 58986237
1-[4-(Trifluoromethyl)phenyl]propylhydrazine
CID 70339292

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-3-(trifluoromethyl)diaziridine?
The IUPAC name of 3-(4-tert-butylphenyl)-3-(trifluoromethyl)diaziridine (CID 90146381) is 3-(4-tert-butylphenyl)-3-(trifluoromethyl)diaziridine.
What is the SMILES notation for 3-(4-tert-butylphenyl)-3-(trifluoromethyl)diaziridine?
The canonical SMILES for 3-(4-tert-butylphenyl)-3-(trifluoromethyl)diaziridine is CC(C)(C)c1ccc(C2(C(F)(F)F)NN2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-3-(trifluoromethyl)diaziridine?
The InChIKey is LTQRHXMLKYLMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2/c1-10(2,3)8-4-6-9(7-5-8)11(16-17-11)12(13,14)15/h4-7,16-17H,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-3-(trifluoromethyl)diaziridine?
3-(4-tert-butylphenyl)-3-(trifluoromethyl)diaziridine has a molecular weight of 244.26 g/mol, XLogP of 2.81, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-3-(trifluoromethyl)diaziridine is sourced from PubChem (CID 90146381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).