6-bromo-4-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-benzimidazol-2-one

C16H9BrF6N2O — CID 22327356

IUPAC6-bromo-4-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(Br)cc(C(F)(F)F)c2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H9BrF6N2O/c17-10-5-11(16(21,22)23)13-12(6-10)24-14(26)25(13)7-8-2-1-3-9(4-8)15(18,19)20/h1-6H,7H2,(H,24,26)
InChIKeyCZEGPURCRHPOAV-UHFFFAOYSA-N
MW439.15 g/mol
LogP5.18
Rot. Bonds2

About 6-bromo-4-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-benzimidazol-2-one

6-bromo-4-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-benzimidazol-2-one (PubChem CID 22327356) has the molecular formula C16H9BrF6N2O and a molecular weight of 439.15 g/mol. Its IUPAC name is 6-bromo-4-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-bromo-4-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-benzimidazol-2-one
PubChem CID22327356
Molecular FormulaC16H9BrF6N2O
Molecular Weight439.15 g/mol
Exact Mass437.98
IUPAC Name6-bromo-4-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2cc(Br)cc(C(F)(F)F)c2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H9BrF6N2O/c17-10-5-11(16(21,22)23)13-12(6-10)24-14(26)25(13)7-8-2-1-3-9(4-8)15(18,19)20/h1-6H,7H2,(H,24,26)
InChIKeyCZEGPURCRHPOAV-UHFFFAOYSA-N
XLogP5.18
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.15
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-amino-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione
CID 28603282
3-[(4-hydroxyphenyl)methyl]-4-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117209076
6-bromo-3-propan-2-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one
CID 177304466
3-benzyl-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 2545714
2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-quinazolin-4-one
CID 56771563
3-(2-phenylethyl)-6-[3-(trifluoromethyl)phenyl]-1H-benzimidazol-2-one
CID 134084698
1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one
CID 112708064
3-[(3-bromophenyl)methyl]-2-oxo-1H-benzimidazole-4-carboxylic acid
CID 115931543
3-[(1-methylpyrrolidin-3-yl)methyl]-4-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117208607
5-fluoro-3-[[4-(trifluoromethyl)phenyl]methyl]-1H-benzimidazol-2-one
CID 117208282
4-chloro-6-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-2-one
CID 129453025
1-bromo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene
CID 172602830

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-benzimidazol-2-one?
The IUPAC name of 6-bromo-4-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-benzimidazol-2-one (CID 22327356) is 6-bromo-4-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 6-bromo-4-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-benzimidazol-2-one?
The canonical SMILES for 6-bromo-4-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-benzimidazol-2-one is O=c1[nH]c2cc(Br)cc(C(F)(F)F)c2n1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-bromo-4-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-benzimidazol-2-one?
The InChIKey is CZEGPURCRHPOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF6N2O/c17-10-5-11(16(21,22)23)13-12(6-10)24-14(26)25(13)7-8-2-1-3-9(4-8)15(18,19)20/h1-6H,7H2,(H,24,26).
What are the key properties of 6-bromo-4-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-benzimidazol-2-one?
6-bromo-4-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-benzimidazol-2-one has a molecular weight of 439.15 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 22327356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).