1-[dichloro(fluoro)methyl]sulfanyl-4-(1,1,2,2-tetrafluoroethoxy)-2-(trifluoromethyl)benzimidazole

C11H4Cl2F8N2OS — CID 88651216

IUPAC1-[dichloro(fluoro)methyl]sulfanyl-4-(1,1,2,2-tetrafluoroethoxy)-2-(trifluoromethyl)benzimidazole
SMILESFC(F)C(F)(F)Oc1cccc2c1nc(C(F)(F)F)n2SC(F)(Cl)Cl
InChIInChI=1S/C11H4Cl2F8N2OS/c12-11(13,21)25-23-4-2-1-3-5(24-10(19,20)7(14)15)6(4)22-8(23)9(16,17)18/h1-3,7H
InChIKeyDELIXCSRDRCGLW-UHFFFAOYSA-N
MW435.12 g/mol
LogP5.85
Rot. Bonds5

About 1-[dichloro(fluoro)methyl]sulfanyl-4-(1,1,2,2-tetrafluoroethoxy)-2-(trifluoromethyl)benzimidazole

1-[dichloro(fluoro)methyl]sulfanyl-4-(1,1,2,2-tetrafluoroethoxy)-2-(trifluoromethyl)benzimidazole (PubChem CID 88651216) has the molecular formula C11H4Cl2F8N2OS and a molecular weight of 435.12 g/mol. Its IUPAC name is 1-[dichloro(fluoro)methyl]sulfanyl-4-(1,1,2,2-tetrafluoroethoxy)-2-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name1-[dichloro(fluoro)methyl]sulfanyl-4-(1,1,2,2-tetrafluoroethoxy)-2-(trifluoromethyl)benzimidazole
PubChem CID88651216
Molecular FormulaC11H4Cl2F8N2OS
Molecular Weight435.12 g/mol
Exact Mass433.93
IUPAC Name1-[dichloro(fluoro)methyl]sulfanyl-4-(1,1,2,2-tetrafluoroethoxy)-2-(trifluoromethyl)benzimidazole
SMILESFC(F)C(F)(F)Oc1cccc2c1nc(C(F)(F)F)n2SC(F)(Cl)Cl
InChIInChI=1S/C11H4Cl2F8N2OS/c12-11(13,21)25-23-4-2-1-3-5(24-10(19,20)7(14)15)6(4)22-8(23)9(16,17)18/h1-3,7H
InChIKeyDELIXCSRDRCGLW-UHFFFAOYSA-N
XLogP5.85
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.12
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[dichloro(fluoro)methyl]sulfanyl-4-(1,1,2,2-tetrafluoroethoxy)-2-(trifluoromethyl)benzimidazole?
The IUPAC name of 1-[dichloro(fluoro)methyl]sulfanyl-4-(1,1,2,2-tetrafluoroethoxy)-2-(trifluoromethyl)benzimidazole (CID 88651216) is 1-[dichloro(fluoro)methyl]sulfanyl-4-(1,1,2,2-tetrafluoroethoxy)-2-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 1-[dichloro(fluoro)methyl]sulfanyl-4-(1,1,2,2-tetrafluoroethoxy)-2-(trifluoromethyl)benzimidazole?
The canonical SMILES for 1-[dichloro(fluoro)methyl]sulfanyl-4-(1,1,2,2-tetrafluoroethoxy)-2-(trifluoromethyl)benzimidazole is FC(F)C(F)(F)Oc1cccc2c1nc(C(F)(F)F)n2SC(F)(Cl)Cl.
What is the InChIKey of 1-[dichloro(fluoro)methyl]sulfanyl-4-(1,1,2,2-tetrafluoroethoxy)-2-(trifluoromethyl)benzimidazole?
The InChIKey is DELIXCSRDRCGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4Cl2F8N2OS/c12-11(13,21)25-23-4-2-1-3-5(24-10(19,20)7(14)15)6(4)22-8(23)9(16,17)18/h1-3,7H.
What are the key properties of 1-[dichloro(fluoro)methyl]sulfanyl-4-(1,1,2,2-tetrafluoroethoxy)-2-(trifluoromethyl)benzimidazole?
1-[dichloro(fluoro)methyl]sulfanyl-4-(1,1,2,2-tetrafluoroethoxy)-2-(trifluoromethyl)benzimidazole has a molecular weight of 435.12 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[dichloro(fluoro)methyl]sulfanyl-4-(1,1,2,2-tetrafluoroethoxy)-2-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 88651216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).