2-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-6-phenoxy-1H-benzimidazole

C20H13ClF3N3OS — CID 146291288

IUPAC2-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-6-phenoxy-1H-benzimidazole
SMILESFC(F)(F)c1cc(SCc2nc3ccc(Oc4ccccc4)cc3[nH]2)cc(Cl)n1
InChIInChI=1S/C20H13ClF3N3OS/c21-18-10-14(9-17(27-18)20(22,23)24)29-11-19-25-15-7-6-13(8-16(15)26-19)28-12-4-2-1-3-5-12/h1-10H,11H2,(H,25,26)
InChIKeyRWBSXEHXELQVSS-UHFFFAOYSA-N
MW435.86 g/mol
LogP6.71
Rot. Bonds5

About 2-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-6-phenoxy-1H-benzimidazole

2-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-6-phenoxy-1H-benzimidazole (PubChem CID 146291288) has the molecular formula C20H13ClF3N3OS and a molecular weight of 435.86 g/mol. Its IUPAC name is 2-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-6-phenoxy-1H-benzimidazole.

Molecular Properties

Compound Name2-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-6-phenoxy-1H-benzimidazole
PubChem CID146291288
Molecular FormulaC20H13ClF3N3OS
Molecular Weight435.86 g/mol
Exact Mass435.04
IUPAC Name2-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-6-phenoxy-1H-benzimidazole
SMILESFC(F)(F)c1cc(SCc2nc3ccc(Oc4ccccc4)cc3[nH]2)cc(Cl)n1
InChIInChI=1S/C20H13ClF3N3OS/c21-18-10-14(9-17(27-18)20(22,23)24)29-11-19-25-15-7-6-13(8-16(15)26-19)28-12-4-2-1-3-5-12/h1-10H,11H2,(H,25,26)
InChIKeyRWBSXEHXELQVSS-UHFFFAOYSA-N
XLogP6.71
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.86
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-6-phenoxy-1H-benzimidazole?
The IUPAC name of 2-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-6-phenoxy-1H-benzimidazole (CID 146291288) is 2-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-6-phenoxy-1H-benzimidazole.
What is the SMILES notation for 2-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-6-phenoxy-1H-benzimidazole?
The canonical SMILES for 2-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-6-phenoxy-1H-benzimidazole is FC(F)(F)c1cc(SCc2nc3ccc(Oc4ccccc4)cc3[nH]2)cc(Cl)n1.
What is the InChIKey of 2-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-6-phenoxy-1H-benzimidazole?
The InChIKey is RWBSXEHXELQVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N3OS/c21-18-10-14(9-17(27-18)20(22,23)24)29-11-19-25-15-7-6-13(8-16(15)26-19)28-12-4-2-1-3-5-12/h1-10H,11H2,(H,25,26).
What are the key properties of 2-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-6-phenoxy-1H-benzimidazole?
2-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-6-phenoxy-1H-benzimidazole has a molecular weight of 435.86 g/mol, XLogP of 6.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-6-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-6-phenoxy-1H-benzimidazole is sourced from PubChem (CID 146291288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).