2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole

C23H20ClF3N2O2 — CID 44530262

IUPAC2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole
SMILESCC(C)COc1ccc(Cl)cc1Cc1ccc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)o1
InChIInChI=1S/C23H20ClF3N2O2/c1-13(2)12-30-20-7-4-16(24)9-14(20)10-17-5-8-21(31-17)22-28-18-6-3-15(23(25,26)27)11-19(18)29-22/h3-9,11,13H,10,12H2,1-2H3,(H,28,29)
InChIKeyPZMSBOCFHQQREM-UHFFFAOYSA-N
MW448.87 g/mol
LogP7.12
Rot. Bonds6

About 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole

2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole (PubChem CID 44530262) has the molecular formula C23H20ClF3N2O2 and a molecular weight of 448.87 g/mol. Its IUPAC name is 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole
PubChem CID44530262
Molecular FormulaC23H20ClF3N2O2
Molecular Weight448.87 g/mol
Exact Mass448.12
IUPAC Name2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole
SMILESCC(C)COc1ccc(Cl)cc1Cc1ccc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)o1
InChIInChI=1S/C23H20ClF3N2O2/c1-13(2)12-30-20-7-4-16(24)9-14(20)10-17-5-8-21(31-17)22-28-18-6-3-15(23(25,26)27)11-19(18)29-22/h3-9,11,13H,10,12H2,1-2H3,(H,28,29)
InChIKeyPZMSBOCFHQQREM-UHFFFAOYSA-N
XLogP7.12
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.87
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole (CID 44530262) is 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole is CC(C)COc1ccc(Cl)cc1Cc1ccc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)o1.
What is the InChIKey of 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is PZMSBOCFHQQREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N2O2/c1-13(2)12-30-20-7-4-16(24)9-14(20)10-17-5-8-21(31-17)22-28-18-6-3-15(23(25,26)27)11-19(18)29-22/h3-9,11,13H,10,12H2,1-2H3,(H,28,29).
What are the key properties of 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole?
2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 448.87 g/mol, XLogP of 7.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 44530262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).