6-fluoro-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-2-thione

C11H10F4N2S — CID 113327851

IUPAC6-fluoro-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-2-thione
SMILESFc1ccc2c(c1)[nH]c(=S)n2CCCC(F)(F)F
InChIInChI=1S/C11H10F4N2S/c12-7-2-3-9-8(6-7)16-10(18)17(9)5-1-4-11(13,14)15/h2-3,6H,1,4-5H2,(H,16,18)
InChIKeyBKCMKGNWESVNGX-UHFFFAOYSA-N
MW278.27 g/mol
LogP4.18
Rot. Bonds3

About 6-fluoro-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-2-thione

6-fluoro-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-2-thione (PubChem CID 113327851) has the molecular formula C11H10F4N2S and a molecular weight of 278.27 g/mol. Its IUPAC name is 6-fluoro-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-fluoro-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-2-thione
PubChem CID113327851
Molecular FormulaC11H10F4N2S
Molecular Weight278.27 g/mol
Exact Mass278.05
IUPAC Name6-fluoro-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-2-thione
SMILESFc1ccc2c(c1)[nH]c(=S)n2CCCC(F)(F)F
InChIInChI=1S/C11H10F4N2S/c12-7-2-3-9-8(6-7)16-10(18)17(9)5-1-4-11(13,14)15/h2-3,6H,1,4-5H2,(H,16,18)
InChIKeyBKCMKGNWESVNGX-UHFFFAOYSA-N
XLogP4.18
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-fluoro-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-2-thione (CID 113327851) is 6-fluoro-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-fluoro-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-fluoro-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-2-thione is Fc1ccc2c(c1)[nH]c(=S)n2CCCC(F)(F)F.
What is the InChIKey of 6-fluoro-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-2-thione?
The InChIKey is BKCMKGNWESVNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4N2S/c12-7-2-3-9-8(6-7)16-10(18)17(9)5-1-4-11(13,14)15/h2-3,6H,1,4-5H2,(H,16,18).
What are the key properties of 6-fluoro-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-2-thione?
6-fluoro-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-2-thione has a molecular weight of 278.27 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 113327851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).