1-(1-adamantyl)-3-phenyl-3-(trifluoromethyl)diaziridine

C18H21F3N2 — CID 164935332

IUPAC1-(1-adamantyl)-3-phenyl-3-(trifluoromethyl)diaziridine
SMILESFC(F)(F)C1(c2ccccc2)NN1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21F3N2/c19-18(20,21)17(15-4-2-1-3-5-15)22-23(17)16-9-12-6-13(10-16)8-14(7-12)11-16/h1-5,12-14,22H,6-11H2
InChIKeyWLCZFRXPGTYHJN-UHFFFAOYSA-N
MW322.37 g/mol
LogP4.19
Rot. Bonds2

About 1-(1-adamantyl)-3-phenyl-3-(trifluoromethyl)diaziridine

1-(1-adamantyl)-3-phenyl-3-(trifluoromethyl)diaziridine (PubChem CID 164935332) has the molecular formula C18H21F3N2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-phenyl-3-(trifluoromethyl)diaziridine.

Molecular Properties

Compound Name1-(1-adamantyl)-3-phenyl-3-(trifluoromethyl)diaziridine
PubChem CID164935332
Molecular FormulaC18H21F3N2
Molecular Weight322.37 g/mol
Exact Mass322.17
IUPAC Name1-(1-adamantyl)-3-phenyl-3-(trifluoromethyl)diaziridine
SMILESFC(F)(F)C1(c2ccccc2)NN1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21F3N2/c19-18(20,21)17(15-4-2-1-3-5-15)22-23(17)16-9-12-6-13(10-16)8-14(7-12)11-16/h1-5,12-14,22H,6-11H2
InChIKeyWLCZFRXPGTYHJN-UHFFFAOYSA-N
XLogP4.19
TPSA24.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,3-difluorocyclobutyl)-3-phenyl-3-(trifluoromethyl)diaziridine
CID 155405337
1-cyclopentyl-3-phenyl-3-(trifluoromethyl)diaziridine
CID 155405332
1-cyclohexyl-3-phenyl-3-(trifluoromethyl)diaziridine
CID 155405334
[(1S,2R)-2-phenyl-1-(trifluoromethyl)cyclopropyl]benzene
CID 132581964
1-phenyladamantan-2-one
CID 14194605
1-adamantyl-phenyl-piperidin-1-ylphosphane
CID 174986647
1-[1-adamantyl(phenyl)phosphoryl]adamantane
CID 151160531
1-adamantyl(diphenyl)sulfanium
CID 58937302
2-phenyl-2-(trifluoromethyl)-1,3-dihydrobenzimidazole
CID 86257544
2,2-difluoro-3-phenyl-3-(trifluoromethyl)oxirane
CID 14874563
benzyl 2-[3-phenyl-3-(trifluoromethyl)diaziridin-1-yl]-2,3-dihydroindole-1-carboxylate
CID 164935328
(2S)-1-phenyl-4-piperidin-1-ylbicyclo[2.2.2]octan-2-ol
CID 11644901

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-phenyl-3-(trifluoromethyl)diaziridine?
The IUPAC name of 1-(1-adamantyl)-3-phenyl-3-(trifluoromethyl)diaziridine (CID 164935332) is 1-(1-adamantyl)-3-phenyl-3-(trifluoromethyl)diaziridine.
What is the SMILES notation for 1-(1-adamantyl)-3-phenyl-3-(trifluoromethyl)diaziridine?
The canonical SMILES for 1-(1-adamantyl)-3-phenyl-3-(trifluoromethyl)diaziridine is FC(F)(F)C1(c2ccccc2)NN1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-phenyl-3-(trifluoromethyl)diaziridine?
The InChIKey is WLCZFRXPGTYHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2/c19-18(20,21)17(15-4-2-1-3-5-15)22-23(17)16-9-12-6-13(10-16)8-14(7-12)11-16/h1-5,12-14,22H,6-11H2.
What are the key properties of 1-(1-adamantyl)-3-phenyl-3-(trifluoromethyl)diaziridine?
1-(1-adamantyl)-3-phenyl-3-(trifluoromethyl)diaziridine has a molecular weight of 322.37 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-phenyl-3-(trifluoromethyl)diaziridine is sourced from PubChem (CID 164935332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).