6-methyl-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-1H-benzimidazole

C27H19F3N2O — CID 57395145

IUPAC6-methyl-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-1H-benzimidazole
SMILESCc1ccc2nc(-c3ccc(-c4ccc(-c5ccc(OC(F)(F)F)cc5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C27H19F3N2O/c1-17-2-15-24-25(16-17)32-26(31-24)22-9-7-20(8-10-22)18-3-5-19(6-4-18)21-11-13-23(14-12-21)33-27(28,29)30/h2-16H,1H3,(H,31,32)
InChIKeySHXZPOUGUMBZNW-UHFFFAOYSA-N
MW444.46 g/mol
LogP7.77
Rot. Bonds4

About 6-methyl-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-1H-benzimidazole

6-methyl-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-1H-benzimidazole (PubChem CID 57395145) has the molecular formula C27H19F3N2O and a molecular weight of 444.46 g/mol. Its IUPAC name is 6-methyl-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-methyl-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-1H-benzimidazole
PubChem CID57395145
Molecular FormulaC27H19F3N2O
Molecular Weight444.46 g/mol
Exact Mass444.14
IUPAC Name6-methyl-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-1H-benzimidazole
SMILESCc1ccc2nc(-c3ccc(-c4ccc(-c5ccc(OC(F)(F)F)cc5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C27H19F3N2O/c1-17-2-15-24-25(16-17)32-26(31-24)22-9-7-20(8-10-22)18-3-5-19(6-4-18)21-11-13-23(14-12-21)33-27(28,29)30/h2-16H,1H3,(H,31,32)
InChIKeySHXZPOUGUMBZNW-UHFFFAOYSA-N
XLogP7.77
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.46
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-1H-benzimidazole?
The IUPAC name of 6-methyl-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-1H-benzimidazole (CID 57395145) is 6-methyl-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-1H-benzimidazole.
What is the SMILES notation for 6-methyl-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-1H-benzimidazole?
The canonical SMILES for 6-methyl-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-1H-benzimidazole is Cc1ccc2nc(-c3ccc(-c4ccc(-c5ccc(OC(F)(F)F)cc5)cc4)cc3)[nH]c2c1.
What is the InChIKey of 6-methyl-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-1H-benzimidazole?
The InChIKey is SHXZPOUGUMBZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N2O/c1-17-2-15-24-25(16-17)32-26(31-24)22-9-7-20(8-10-22)18-3-5-19(6-4-18)21-11-13-23(14-12-21)33-27(28,29)30/h2-16H,1H3,(H,31,32).
What are the key properties of 6-methyl-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-1H-benzimidazole?
6-methyl-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-1H-benzimidazole has a molecular weight of 444.46 g/mol, XLogP of 7.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]phenyl]-1H-benzimidazole is sourced from PubChem (CID 57395145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).