4-[chloro(difluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]imidazole

C11H4Cl3F5N2O2S — CID 19754609

IUPAC4-[chloro(difluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]imidazole
SMILESO=S(c1cn(-c2c(Cl)cc(OC(F)(F)F)cc2Cl)cn1)C(F)(F)Cl
InChIInChI=1S/C11H4Cl3F5N2O2S/c12-6-1-5(23-11(17,18)19)2-7(13)9(6)21-3-8(20-4-21)24(22)10(14,15)16/h1-4H
InChIKeyXPHCUSPHIBZFPH-UHFFFAOYSA-N
MW429.58 g/mol
LogP4.97
Rot. Bonds4

About 4-[chloro(difluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]imidazole

4-[chloro(difluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]imidazole (PubChem CID 19754609) has the molecular formula C11H4Cl3F5N2O2S and a molecular weight of 429.58 g/mol. Its IUPAC name is 4-[chloro(difluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]imidazole.

Molecular Properties

Compound Name4-[chloro(difluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]imidazole
PubChem CID19754609
Molecular FormulaC11H4Cl3F5N2O2S
Molecular Weight429.58 g/mol
Exact Mass427.90
IUPAC Name4-[chloro(difluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]imidazole
SMILESO=S(c1cn(-c2c(Cl)cc(OC(F)(F)F)cc2Cl)cn1)C(F)(F)Cl
InChIInChI=1S/C11H4Cl3F5N2O2S/c12-6-1-5(23-11(17,18)19)2-7(13)9(6)21-3-8(20-4-21)24(22)10(14,15)16/h1-4H
InChIKeyXPHCUSPHIBZFPH-UHFFFAOYSA-N
XLogP4.97
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.58
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[chloro(difluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]imidazole?
The IUPAC name of 4-[chloro(difluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]imidazole (CID 19754609) is 4-[chloro(difluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]imidazole.
What is the SMILES notation for 4-[chloro(difluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]imidazole?
The canonical SMILES for 4-[chloro(difluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]imidazole is O=S(c1cn(-c2c(Cl)cc(OC(F)(F)F)cc2Cl)cn1)C(F)(F)Cl.
What is the InChIKey of 4-[chloro(difluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]imidazole?
The InChIKey is XPHCUSPHIBZFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4Cl3F5N2O2S/c12-6-1-5(23-11(17,18)19)2-7(13)9(6)21-3-8(20-4-21)24(22)10(14,15)16/h1-4H.
What are the key properties of 4-[chloro(difluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]imidazole?
4-[chloro(difluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]imidazole has a molecular weight of 429.58 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[chloro(difluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]imidazole is sourced from PubChem (CID 19754609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).