3-(3-iodophenyl)-3-(trifluoromethyl)diaziridine

C8H6F3IN2 — CID 71101872

IUPAC3-(3-iodophenyl)-3-(trifluoromethyl)diaziridine
SMILESFC(F)(F)C1(c2cccc(I)c2)NN1
InChIInChI=1S/C8H6F3IN2/c9-8(10,11)7(13-14-7)5-2-1-3-6(12)4-5/h1-4,13-14H
InChIKeyKWRXEDBKPFRRMM-UHFFFAOYSA-N
MW314.05 g/mol
LogP2.11
Rot. Bonds1

About 3-(3-iodophenyl)-3-(trifluoromethyl)diaziridine

3-(3-iodophenyl)-3-(trifluoromethyl)diaziridine (PubChem CID 71101872) has the molecular formula C8H6F3IN2 and a molecular weight of 314.05 g/mol. Its IUPAC name is 3-(3-iodophenyl)-3-(trifluoromethyl)diaziridine.

Molecular Properties

Compound Name3-(3-iodophenyl)-3-(trifluoromethyl)diaziridine
PubChem CID71101872
Molecular FormulaC8H6F3IN2
Molecular Weight314.05 g/mol
Exact Mass313.95
IUPAC Name3-(3-iodophenyl)-3-(trifluoromethyl)diaziridine
SMILESFC(F)(F)C1(c2cccc(I)c2)NN1
InChIInChI=1S/C8H6F3IN2/c9-8(10,11)7(13-14-7)5-2-1-3-6(12)4-5/h1-4,13-14H
InChIKeyKWRXEDBKPFRRMM-UHFFFAOYSA-N
XLogP2.11
TPSA43.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.05
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-iodophenyl)-3-(trifluoromethyl)diaziridine?
The IUPAC name of 3-(3-iodophenyl)-3-(trifluoromethyl)diaziridine (CID 71101872) is 3-(3-iodophenyl)-3-(trifluoromethyl)diaziridine.
What is the SMILES notation for 3-(3-iodophenyl)-3-(trifluoromethyl)diaziridine?
The canonical SMILES for 3-(3-iodophenyl)-3-(trifluoromethyl)diaziridine is FC(F)(F)C1(c2cccc(I)c2)NN1.
What is the InChIKey of 3-(3-iodophenyl)-3-(trifluoromethyl)diaziridine?
The InChIKey is KWRXEDBKPFRRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3IN2/c9-8(10,11)7(13-14-7)5-2-1-3-6(12)4-5/h1-4,13-14H.
What are the key properties of 3-(3-iodophenyl)-3-(trifluoromethyl)diaziridine?
3-(3-iodophenyl)-3-(trifluoromethyl)diaziridine has a molecular weight of 314.05 g/mol, XLogP of 2.11, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-iodophenyl)-3-(trifluoromethyl)diaziridine is sourced from PubChem (CID 71101872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).