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

C12H6Cl4F4N2OS — CID 19754591

IUPAC4-[dichloro(fluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methylimidazole
SMILESCc1nc(S(=O)C(F)(Cl)Cl)cn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H6Cl4F4N2OS/c1-5-21-9(24(23)12(15,16)20)4-22(5)10-7(13)2-6(3-8(10)14)11(17,18)19/h2-4H,1H3
InChIKeyZVDCLEIYRLSRCQ-UHFFFAOYSA-N
MW444.06 g/mol
LogP5.67
Rot. Bonds3

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

4-[dichloro(fluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methylimidazole (PubChem CID 19754591) has the molecular formula C12H6Cl4F4N2OS and a molecular weight of 444.06 g/mol. Its IUPAC name is 4-[dichloro(fluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methylimidazole.

Molecular Properties

Compound Name4-[dichloro(fluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methylimidazole
PubChem CID19754591
Molecular FormulaC12H6Cl4F4N2OS
Molecular Weight444.06 g/mol
Exact Mass441.89
IUPAC Name4-[dichloro(fluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methylimidazole
SMILESCc1nc(S(=O)C(F)(Cl)Cl)cn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H6Cl4F4N2OS/c1-5-21-9(24(23)12(15,16)20)4-22(5)10-7(13)2-6(3-8(10)14)11(17,18)19/h2-4H,1H3
InChIKeyZVDCLEIYRLSRCQ-UHFFFAOYSA-N
XLogP5.67
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.06
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[dichloro(fluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2-methylimidazole
CID 19754631
3-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfinylpyrazol-5-amine
CID 22618371
4-[chloro(difluoro)methyl]sulfinyl-1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methylpyrazole-3-carbonitrile
CID 87443952
1-[2-chloro-6-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-4-(trifluoromethylsulfinyl)pyrazole
CID 141380449
4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carbonitrile
CID 22418441
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethylsulfinylpyrazole
CID 141064724
4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole
CID 14402643
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole-4-carbonyl chloride
CID 141466675
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4,5-dimethyltriazole;N-methylmethanamine
CID 19988896
4-[dichloro(fluoro)methyl]sulfanyl-1-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2-methylimidazole
CID 19754554
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfonyl-3-(trifluoromethyl)pyrazole
CID 22618556
2-chloro-6-(difluoromethyl)-4-(trifluoromethyl)pyridine
CID 119003399

Frequently Asked Questions

What is the IUPAC name of 4-[dichloro(fluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methylimidazole?
The IUPAC name of 4-[dichloro(fluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methylimidazole (CID 19754591) is 4-[dichloro(fluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methylimidazole.
What is the SMILES notation for 4-[dichloro(fluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methylimidazole?
The canonical SMILES for 4-[dichloro(fluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methylimidazole is Cc1nc(S(=O)C(F)(Cl)Cl)cn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 4-[dichloro(fluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methylimidazole?
The InChIKey is ZVDCLEIYRLSRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl4F4N2OS/c1-5-21-9(24(23)12(15,16)20)4-22(5)10-7(13)2-6(3-8(10)14)11(17,18)19/h2-4H,1H3.
What are the key properties of 4-[dichloro(fluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methylimidazole?
4-[dichloro(fluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methylimidazole has a molecular weight of 444.06 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dichloro(fluoro)methyl]sulfinyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-methylimidazole is sourced from PubChem (CID 19754591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).