3-[4-(iodomethyl)phenyl]-3-(trifluoromethyl)diazirine

C9H6F3IN2 — CID 11809538

IUPAC3-[4-(iodomethyl)phenyl]-3-(trifluoromethyl)diazirine
SMILESFC(F)(F)C1(c2ccc(CI)cc2)N=N1
InChIInChI=1S/C9H6F3IN2/c10-9(11,12)8(14-15-8)7-3-1-6(5-13)2-4-7/h1-4H,5H2
InChIKeyNXZFAVYPSDBXKJ-UHFFFAOYSA-N
MW326.06 g/mol
LogP3.80
Rot. Bonds2

About 3-[4-(iodomethyl)phenyl]-3-(trifluoromethyl)diazirine

3-[4-(iodomethyl)phenyl]-3-(trifluoromethyl)diazirine (PubChem CID 11809538) has the molecular formula C9H6F3IN2 and a molecular weight of 326.06 g/mol. Its IUPAC name is 3-[4-(iodomethyl)phenyl]-3-(trifluoromethyl)diazirine.

Molecular Properties

Compound Name3-[4-(iodomethyl)phenyl]-3-(trifluoromethyl)diazirine
PubChem CID11809538
Molecular FormulaC9H6F3IN2
Molecular Weight326.06 g/mol
Exact Mass325.95
IUPAC Name3-[4-(iodomethyl)phenyl]-3-(trifluoromethyl)diazirine
SMILESFC(F)(F)C1(c2ccc(CI)cc2)N=N1
InChIInChI=1S/C9H6F3IN2/c10-9(11,12)8(14-15-8)7-3-1-6(5-13)2-4-7/h1-4H,5H2
InChIKeyNXZFAVYPSDBXKJ-UHFFFAOYSA-N
XLogP3.80
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.06
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(iodomethyl)phenyl]-3-(trifluoromethyl)diazirine?
The IUPAC name of 3-[4-(iodomethyl)phenyl]-3-(trifluoromethyl)diazirine (CID 11809538) is 3-[4-(iodomethyl)phenyl]-3-(trifluoromethyl)diazirine.
What is the SMILES notation for 3-[4-(iodomethyl)phenyl]-3-(trifluoromethyl)diazirine?
The canonical SMILES for 3-[4-(iodomethyl)phenyl]-3-(trifluoromethyl)diazirine is FC(F)(F)C1(c2ccc(CI)cc2)N=N1.
What is the InChIKey of 3-[4-(iodomethyl)phenyl]-3-(trifluoromethyl)diazirine?
The InChIKey is NXZFAVYPSDBXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3IN2/c10-9(11,12)8(14-15-8)7-3-1-6(5-13)2-4-7/h1-4H,5H2.
What are the key properties of 3-[4-(iodomethyl)phenyl]-3-(trifluoromethyl)diazirine?
3-[4-(iodomethyl)phenyl]-3-(trifluoromethyl)diazirine has a molecular weight of 326.06 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(iodomethyl)phenyl]-3-(trifluoromethyl)diazirine is sourced from PubChem (CID 11809538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).