3-(4-iodophenyl)-3-(trifluoromethyl)diazirine

C8H4F3IN2 — CID 11674013

IUPAC3-(4-iodophenyl)-3-(trifluoromethyl)diazirine
SMILESFC(F)(F)C1(c2ccc(I)cc2)N=N1
InChIInChI=1S/C8H4F3IN2/c9-8(10,11)7(13-14-7)5-1-3-6(12)4-2-5/h1-4H
InChIKeyQMYGXRDNWWFSMS-UHFFFAOYSA-N
MW312.03 g/mol
LogP3.47
Rot. Bonds1

About 3-(4-iodophenyl)-3-(trifluoromethyl)diazirine

3-(4-iodophenyl)-3-(trifluoromethyl)diazirine (PubChem CID 11674013) has the molecular formula C8H4F3IN2 and a molecular weight of 312.03 g/mol. Its IUPAC name is 3-(4-iodophenyl)-3-(trifluoromethyl)diazirine.

Molecular Properties

Compound Name3-(4-iodophenyl)-3-(trifluoromethyl)diazirine
PubChem CID11674013
Molecular FormulaC8H4F3IN2
Molecular Weight312.03 g/mol
Exact Mass311.94
IUPAC Name3-(4-iodophenyl)-3-(trifluoromethyl)diazirine
SMILESFC(F)(F)C1(c2ccc(I)cc2)N=N1
InChIInChI=1S/C8H4F3IN2/c9-8(10,11)7(13-14-7)5-1-3-6(12)4-2-5/h1-4H
InChIKeyQMYGXRDNWWFSMS-UHFFFAOYSA-N
XLogP3.47
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.03
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-iodophenyl)-3-(trifluoromethyl)diazirine?
The IUPAC name of 3-(4-iodophenyl)-3-(trifluoromethyl)diazirine (CID 11674013) is 3-(4-iodophenyl)-3-(trifluoromethyl)diazirine.
What is the SMILES notation for 3-(4-iodophenyl)-3-(trifluoromethyl)diazirine?
The canonical SMILES for 3-(4-iodophenyl)-3-(trifluoromethyl)diazirine is FC(F)(F)C1(c2ccc(I)cc2)N=N1.
What is the InChIKey of 3-(4-iodophenyl)-3-(trifluoromethyl)diazirine?
The InChIKey is QMYGXRDNWWFSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3IN2/c9-8(10,11)7(13-14-7)5-1-3-6(12)4-2-5/h1-4H.
What are the key properties of 3-(4-iodophenyl)-3-(trifluoromethyl)diazirine?
3-(4-iodophenyl)-3-(trifluoromethyl)diazirine has a molecular weight of 312.03 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodophenyl)-3-(trifluoromethyl)diazirine is sourced from PubChem (CID 11674013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).