2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-sulfidoazirine

C9H4F4NS- — CID 143923811

IUPAC2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-sulfidoazirine
SMILESFc1ccc(C2=CN2[S-])c(C(F)(F)F)c1
InChIInChI=1S/C9H4F4NS/c10-5-1-2-6(8-4-14(8)15)7(3-5)9(11,12)13/h1-4H/q-1
InChIKeyRNCWTTZKDUWEKV-UHFFFAOYSA-N
MW234.20 g/mol
LogP2.92
Rot. Bonds1

About 2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-sulfidoazirine

2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-sulfidoazirine (PubChem CID 143923811) has the molecular formula C9H4F4NS- and a molecular weight of 234.20 g/mol. Its IUPAC name is 2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-sulfidoazirine.

Molecular Properties

Compound Name2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-sulfidoazirine
PubChem CID143923811
Molecular FormulaC9H4F4NS-
Molecular Weight234.20 g/mol
Exact Mass234.00
IUPAC Name2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-sulfidoazirine
SMILESFc1ccc(C2=CN2[S-])c(C(F)(F)F)c1
InChIInChI=1S/C9H4F4NS/c10-5-1-2-6(8-4-14(8)15)7(3-5)9(11,12)13/h1-4H/q-1
InChIKeyRNCWTTZKDUWEKV-UHFFFAOYSA-N
XLogP2.92
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

azanide;2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-sulfidoazirine;tungsten(2+)
CID 143923810
3-[4-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-1,2,4-triazole
CID 163359380
4-fluoro-1-(1,1,2-trifluoroethyl)-2-(trifluoromethyl)benzene
CID 21036142
3-[4-fluoro-2-(trifluoromethyl)phenyl]pyridine
CID 46317075
2-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methylpyridine
CID 178100947
1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrole
CID 171371245
4-fluoro-1-[3-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzene
CID 134628195
1-[3-(bromomethyl)phenyl]-4-fluoro-2-(trifluoromethyl)benzene
CID 118086167
3-bromo-5-[4-fluoro-2-(trifluoromethyl)phenyl]-1,2,4-thiadiazole
CID 155681917
1-bromo-4-fluoro-2-(trifluoromethyl)benzene;ethane
CID 144882970
[4-fluoro-2-(trifluoromethyl)phenyl]methanone
CID 162548357
1-(difluoromethyl)-4-fluoro-2-(trifluoromethyl)benzene
CID 46311777

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-sulfidoazirine?
The IUPAC name of 2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-sulfidoazirine (CID 143923811) is 2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-sulfidoazirine.
What is the SMILES notation for 2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-sulfidoazirine?
The canonical SMILES for 2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-sulfidoazirine is Fc1ccc(C2=CN2[S-])c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-sulfidoazirine?
The InChIKey is RNCWTTZKDUWEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F4NS/c10-5-1-2-6(8-4-14(8)15)7(3-5)9(11,12)13/h1-4H/q-1.
What are the key properties of 2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-sulfidoazirine?
2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-sulfidoazirine has a molecular weight of 234.20 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-sulfidoazirine is sourced from PubChem (CID 143923811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).