3-(3-isothiocyanatophenyl)-3-(trifluoromethyl)diazirine

C9H4F3N3S — CID 10131029

IUPAC3-(3-isothiocyanatophenyl)-3-(trifluoromethyl)diazirine
SMILESFC(F)(F)C1(c2cccc(N=C=S)c2)N=N1
InChIInChI=1S/C9H4F3N3S/c10-9(11,12)8(14-15-8)6-2-1-3-7(4-6)13-5-16/h1-4H
InChIKeyZYNLTHXBHUVQOD-UHFFFAOYSA-N
MW243.21 g/mol
LogP3.60
Rot. Bonds2

About 3-(3-isothiocyanatophenyl)-3-(trifluoromethyl)diazirine

3-(3-isothiocyanatophenyl)-3-(trifluoromethyl)diazirine (PubChem CID 10131029) has the molecular formula C9H4F3N3S and a molecular weight of 243.21 g/mol. Its IUPAC name is 3-(3-isothiocyanatophenyl)-3-(trifluoromethyl)diazirine.

Molecular Properties

Compound Name3-(3-isothiocyanatophenyl)-3-(trifluoromethyl)diazirine
PubChem CID10131029
Molecular FormulaC9H4F3N3S
Molecular Weight243.21 g/mol
Exact Mass243.01
IUPAC Name3-(3-isothiocyanatophenyl)-3-(trifluoromethyl)diazirine
SMILESFC(F)(F)C1(c2cccc(N=C=S)c2)N=N1
InChIInChI=1S/C9H4F3N3S/c10-9(11,12)8(14-15-8)6-2-1-3-7(4-6)13-5-16/h1-4H
InChIKeyZYNLTHXBHUVQOD-UHFFFAOYSA-N
XLogP3.60
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-isothiocyanatophenyl)-3-(trifluoromethyl)diazirine?
The IUPAC name of 3-(3-isothiocyanatophenyl)-3-(trifluoromethyl)diazirine (CID 10131029) is 3-(3-isothiocyanatophenyl)-3-(trifluoromethyl)diazirine.
What is the SMILES notation for 3-(3-isothiocyanatophenyl)-3-(trifluoromethyl)diazirine?
The canonical SMILES for 3-(3-isothiocyanatophenyl)-3-(trifluoromethyl)diazirine is FC(F)(F)C1(c2cccc(N=C=S)c2)N=N1.
What is the InChIKey of 3-(3-isothiocyanatophenyl)-3-(trifluoromethyl)diazirine?
The InChIKey is ZYNLTHXBHUVQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3N3S/c10-9(11,12)8(14-15-8)6-2-1-3-7(4-6)13-5-16/h1-4H.
What are the key properties of 3-(3-isothiocyanatophenyl)-3-(trifluoromethyl)diazirine?
3-(3-isothiocyanatophenyl)-3-(trifluoromethyl)diazirine has a molecular weight of 243.21 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-isothiocyanatophenyl)-3-(trifluoromethyl)diazirine is sourced from PubChem (CID 10131029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).