6-tert-butyl-2-[4-fluoro-3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-benzimidazole

C25H22F4N2O — CID 139892277

IUPAC6-tert-butyl-2-[4-fluoro-3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-benzimidazole
SMILESCC(C)(C)c1ccc2nc(-c3ccc(F)c(OCc4ccccc4C(F)(F)F)c3)[nH]c2c1
InChIInChI=1S/C25H22F4N2O/c1-24(2,3)17-9-11-20-21(13-17)31-23(30-20)15-8-10-19(26)22(12-15)32-14-16-6-4-5-7-18(16)25(27,28)29/h4-13H,14H2,1-3H3,(H,30,31)
InChIKeyDIEQLRYUHKQLAD-UHFFFAOYSA-N
MW442.46 g/mol
LogP7.26
Rot. Bonds4

About 6-tert-butyl-2-[4-fluoro-3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-benzimidazole

6-tert-butyl-2-[4-fluoro-3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-benzimidazole (PubChem CID 139892277) has the molecular formula C25H22F4N2O and a molecular weight of 442.46 g/mol. Its IUPAC name is 6-tert-butyl-2-[4-fluoro-3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-tert-butyl-2-[4-fluoro-3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-benzimidazole
PubChem CID139892277
Molecular FormulaC25H22F4N2O
Molecular Weight442.46 g/mol
Exact Mass442.17
IUPAC Name6-tert-butyl-2-[4-fluoro-3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-benzimidazole
SMILESCC(C)(C)c1ccc2nc(-c3ccc(F)c(OCc4ccccc4C(F)(F)F)c3)[nH]c2c1
InChIInChI=1S/C25H22F4N2O/c1-24(2,3)17-9-11-20-21(13-17)31-23(30-20)15-8-10-19(26)22(12-15)32-14-16-6-4-5-7-18(16)25(27,28)29/h4-13H,14H2,1-3H3,(H,30,31)
InChIKeyDIEQLRYUHKQLAD-UHFFFAOYSA-N
XLogP7.26
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.46
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-tert-butyl-2-[4-(2-fluorophenyl)phenyl]-1H-benzimidazole
CID 52940686
2-fluoro-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline
CID 81455212
2-methoxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenol
CID 135616944
2-[4-fluoro-3-(trifluoromethyl)phenyl]-5,6-dimethoxy-1H-benzimidazole
CID 142742969
2-(4-fluoro-3-methoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 81288878
2-[4-[(2,5-difluorophenoxy)methyl]phenyl]-1H-benzimidazole
CID 168553774
6-bromo-2-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-benzimidazole
CID 64723741
2-(4-tert-butylphenyl)-6-chloro-1H-benzimidazole
CID 60646324
2-(3-fluorophenyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 14957639
2-(3,4-dimethylphenyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 81455549
2-(3,5-dichlorophenyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 81455237
2-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-1H-benzimidazole
CID 19224116

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[4-fluoro-3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-benzimidazole?
The IUPAC name of 6-tert-butyl-2-[4-fluoro-3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-benzimidazole (CID 139892277) is 6-tert-butyl-2-[4-fluoro-3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-benzimidazole.
What is the SMILES notation for 6-tert-butyl-2-[4-fluoro-3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-benzimidazole?
The canonical SMILES for 6-tert-butyl-2-[4-fluoro-3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-benzimidazole is CC(C)(C)c1ccc2nc(-c3ccc(F)c(OCc4ccccc4C(F)(F)F)c3)[nH]c2c1.
What is the InChIKey of 6-tert-butyl-2-[4-fluoro-3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-benzimidazole?
The InChIKey is DIEQLRYUHKQLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N2O/c1-24(2,3)17-9-11-20-21(13-17)31-23(30-20)15-8-10-19(26)22(12-15)32-14-16-6-4-5-7-18(16)25(27,28)29/h4-13H,14H2,1-3H3,(H,30,31).
What are the key properties of 6-tert-butyl-2-[4-fluoro-3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-benzimidazole?
6-tert-butyl-2-[4-fluoro-3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-benzimidazole has a molecular weight of 442.46 g/mol, XLogP of 7.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[4-fluoro-3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-benzimidazole is sourced from PubChem (CID 139892277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).