2-[(4-chlorophenyl)sulfanylmethyl]-1-(3-ethoxypropyl)-5-(trifluoromethyl)benzimidazole

C20H20ClF3N2OS — CID 46308669

IUPAC2-[(4-chlorophenyl)sulfanylmethyl]-1-(3-ethoxypropyl)-5-(trifluoromethyl)benzimidazole
SMILESCCOCCCn1c(CSc2ccc(Cl)cc2)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C20H20ClF3N2OS/c1-2-27-11-3-10-26-18-9-4-14(20(22,23)24)12-17(18)25-19(26)13-28-16-7-5-15(21)6-8-16/h4-9,12H,2-3,10-11,13H2,1H3
InChIKeyIWBMBYBHSGVPOE-UHFFFAOYSA-N
MW428.91 g/mol
LogP6.43
Rot. Bonds8

About 2-[(4-chlorophenyl)sulfanylmethyl]-1-(3-ethoxypropyl)-5-(trifluoromethyl)benzimidazole

2-[(4-chlorophenyl)sulfanylmethyl]-1-(3-ethoxypropyl)-5-(trifluoromethyl)benzimidazole (PubChem CID 46308669) has the molecular formula C20H20ClF3N2OS and a molecular weight of 428.91 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfanylmethyl]-1-(3-ethoxypropyl)-5-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfanylmethyl]-1-(3-ethoxypropyl)-5-(trifluoromethyl)benzimidazole
PubChem CID46308669
Molecular FormulaC20H20ClF3N2OS
Molecular Weight428.91 g/mol
Exact Mass428.09
IUPAC Name2-[(4-chlorophenyl)sulfanylmethyl]-1-(3-ethoxypropyl)-5-(trifluoromethyl)benzimidazole
SMILESCCOCCCn1c(CSc2ccc(Cl)cc2)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C20H20ClF3N2OS/c1-2-27-11-3-10-26-18-9-4-14(20(22,23)24)12-17(18)25-19(26)13-28-16-7-5-15(21)6-8-16/h4-9,12H,2-3,10-11,13H2,1H3
InChIKeyIWBMBYBHSGVPOE-UHFFFAOYSA-N
XLogP6.43
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.91
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfanylmethyl]-1-(3-ethoxypropyl)-5-(trifluoromethyl)benzimidazole?
The IUPAC name of 2-[(4-chlorophenyl)sulfanylmethyl]-1-(3-ethoxypropyl)-5-(trifluoromethyl)benzimidazole (CID 46308669) is 2-[(4-chlorophenyl)sulfanylmethyl]-1-(3-ethoxypropyl)-5-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfanylmethyl]-1-(3-ethoxypropyl)-5-(trifluoromethyl)benzimidazole?
The canonical SMILES for 2-[(4-chlorophenyl)sulfanylmethyl]-1-(3-ethoxypropyl)-5-(trifluoromethyl)benzimidazole is CCOCCCn1c(CSc2ccc(Cl)cc2)nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2-[(4-chlorophenyl)sulfanylmethyl]-1-(3-ethoxypropyl)-5-(trifluoromethyl)benzimidazole?
The InChIKey is IWBMBYBHSGVPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2OS/c1-2-27-11-3-10-26-18-9-4-14(20(22,23)24)12-17(18)25-19(26)13-28-16-7-5-15(21)6-8-16/h4-9,12H,2-3,10-11,13H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)sulfanylmethyl]-1-(3-ethoxypropyl)-5-(trifluoromethyl)benzimidazole?
2-[(4-chlorophenyl)sulfanylmethyl]-1-(3-ethoxypropyl)-5-(trifluoromethyl)benzimidazole has a molecular weight of 428.91 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfanylmethyl]-1-(3-ethoxypropyl)-5-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 46308669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).