4-[dichloro(fluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2-methylimidazole

C12H6Cl4F4N2O2S — CID 19754631

IUPAC4-[dichloro(fluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2-methylimidazole
SMILESCc1nc(S(=O)C(F)(Cl)Cl)cn1-c1c(Cl)cc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C12H6Cl4F4N2O2S/c1-5-21-9(25(23)11(15,16)17)4-22(5)10-7(13)2-6(3-8(10)14)24-12(18,19)20/h2-4H,1H3
InChIKeyZADHVSLOHMBPRL-UHFFFAOYSA-N
MW460.06 g/mol
LogP5.55
Rot. Bonds4

About 4-[dichloro(fluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2-methylimidazole

4-[dichloro(fluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2-methylimidazole (PubChem CID 19754631) has the molecular formula C12H6Cl4F4N2O2S and a molecular weight of 460.06 g/mol. Its IUPAC name is 4-[dichloro(fluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2-methylimidazole.

Molecular Properties

Compound Name4-[dichloro(fluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2-methylimidazole
PubChem CID19754631
Molecular FormulaC12H6Cl4F4N2O2S
Molecular Weight460.06 g/mol
Exact Mass457.88
IUPAC Name4-[dichloro(fluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2-methylimidazole
SMILESCc1nc(S(=O)C(F)(Cl)Cl)cn1-c1c(Cl)cc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C12H6Cl4F4N2O2S/c1-5-21-9(25(23)11(15,16)17)4-22(5)10-7(13)2-6(3-8(10)14)24-12(18,19)20/h2-4H,1H3
InChIKeyZADHVSLOHMBPRL-UHFFFAOYSA-N
XLogP5.55
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.06
LogP ≤ 55.55
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-[dichloro(fluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2-methylimidazole?
The IUPAC name of 4-[dichloro(fluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2-methylimidazole (CID 19754631) is 4-[dichloro(fluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2-methylimidazole.
What is the SMILES notation for 4-[dichloro(fluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2-methylimidazole?
The canonical SMILES for 4-[dichloro(fluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2-methylimidazole is Cc1nc(S(=O)C(F)(Cl)Cl)cn1-c1c(Cl)cc(OC(F)(F)F)cc1Cl.
What is the InChIKey of 4-[dichloro(fluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2-methylimidazole?
The InChIKey is ZADHVSLOHMBPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl4F4N2O2S/c1-5-21-9(25(23)11(15,16)17)4-22(5)10-7(13)2-6(3-8(10)14)24-12(18,19)20/h2-4H,1H3.
What are the key properties of 4-[dichloro(fluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2-methylimidazole?
4-[dichloro(fluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2-methylimidazole has a molecular weight of 460.06 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dichloro(fluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2-methylimidazole is sourced from PubChem (CID 19754631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).