5-[2,4-bis(trifluoromethyl)phenyl]-6-chloro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole

C17H6ClF11N2 — CID 86699574

IUPAC5-[2,4-bis(trifluoromethyl)phenyl]-6-chloro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole
SMILESFC(F)(F)c1ccc(-c2cc3nc(C(F)(F)C(F)(F)F)[nH]c3cc2Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H6ClF11N2/c18-10-5-12-11(30-13(31-12)14(19,20)17(27,28)29)4-8(10)7-2-1-6(15(21,22)23)3-9(7)16(24,25)26/h1-5H,(H,30,31)
InChIKeyZJZMAZWBWCFHID-UHFFFAOYSA-N
MW482.68 g/mol
LogP7.57
Rot. Bonds2

About 5-[2,4-bis(trifluoromethyl)phenyl]-6-chloro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole

5-[2,4-bis(trifluoromethyl)phenyl]-6-chloro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole (PubChem CID 86699574) has the molecular formula C17H6ClF11N2 and a molecular weight of 482.68 g/mol. Its IUPAC name is 5-[2,4-bis(trifluoromethyl)phenyl]-6-chloro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole.

Molecular Properties

Compound Name5-[2,4-bis(trifluoromethyl)phenyl]-6-chloro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole
PubChem CID86699574
Molecular FormulaC17H6ClF11N2
Molecular Weight482.68 g/mol
Exact Mass482.00
IUPAC Name5-[2,4-bis(trifluoromethyl)phenyl]-6-chloro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole
SMILESFC(F)(F)c1ccc(-c2cc3nc(C(F)(F)C(F)(F)F)[nH]c3cc2Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H6ClF11N2/c18-10-5-12-11(30-13(31-12)14(19,20)17(27,28)29)4-8(10)7-2-1-6(15(21,22)23)3-9(7)16(24,25)26/h1-5H,(H,30,31)
InChIKeyZJZMAZWBWCFHID-UHFFFAOYSA-N
XLogP7.57
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.68
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2,4-bis(trifluoromethyl)phenyl]-6-chloro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole?
The IUPAC name of 5-[2,4-bis(trifluoromethyl)phenyl]-6-chloro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole (CID 86699574) is 5-[2,4-bis(trifluoromethyl)phenyl]-6-chloro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole.
What is the SMILES notation for 5-[2,4-bis(trifluoromethyl)phenyl]-6-chloro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole?
The canonical SMILES for 5-[2,4-bis(trifluoromethyl)phenyl]-6-chloro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole is FC(F)(F)c1ccc(-c2cc3nc(C(F)(F)C(F)(F)F)[nH]c3cc2Cl)c(C(F)(F)F)c1.
What is the InChIKey of 5-[2,4-bis(trifluoromethyl)phenyl]-6-chloro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole?
The InChIKey is ZJZMAZWBWCFHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H6ClF11N2/c18-10-5-12-11(30-13(31-12)14(19,20)17(27,28)29)4-8(10)7-2-1-6(15(21,22)23)3-9(7)16(24,25)26/h1-5H,(H,30,31).
What are the key properties of 5-[2,4-bis(trifluoromethyl)phenyl]-6-chloro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole?
5-[2,4-bis(trifluoromethyl)phenyl]-6-chloro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole has a molecular weight of 482.68 g/mol, XLogP of 7.57, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,4-bis(trifluoromethyl)phenyl]-6-chloro-2-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole is sourced from PubChem (CID 86699574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).