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

C9H6BrF3N2O — CID 99973165

IUPAC4-bromo-3-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2cc(C(F)(F)F)cc(Br)c21
InChIInChI=1S/C9H6BrF3N2O/c1-15-7-5(10)2-4(9(11,12)13)3-6(7)14-8(15)16/h2-3H,1H3,(H,14,16)
InChIKeyCCUVJJKLELBSSP-UHFFFAOYSA-N
MW295.06 g/mol
LogP2.65
Rot. Bonds

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

4-bromo-3-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-one (PubChem CID 99973165) has the molecular formula C9H6BrF3N2O and a molecular weight of 295.06 g/mol. Its IUPAC name is 4-bromo-3-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name4-bromo-3-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-one
PubChem CID99973165
Molecular FormulaC9H6BrF3N2O
Molecular Weight295.06 g/mol
Exact Mass293.96
IUPAC Name4-bromo-3-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2cc(C(F)(F)F)cc(Br)c21
InChIInChI=1S/C9H6BrF3N2O/c1-15-7-5(10)2-4(9(11,12)13)3-6(7)14-8(15)16/h2-3H,1H3,(H,14,16)
InChIKeyCCUVJJKLELBSSP-UHFFFAOYSA-N
XLogP2.65
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.06
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The IUPAC name of 4-bromo-3-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-one (CID 99973165) is 4-bromo-3-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 4-bromo-3-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 4-bromo-3-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-one is Cn1c(=O)[nH]c2cc(C(F)(F)F)cc(Br)c21.
What is the InChIKey of 4-bromo-3-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The InChIKey is CCUVJJKLELBSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3N2O/c1-15-7-5(10)2-4(9(11,12)13)3-6(7)14-8(15)16/h2-3H,1H3,(H,14,16).
What are the key properties of 4-bromo-3-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-one?
4-bromo-3-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-one has a molecular weight of 295.06 g/mol, XLogP of 2.65, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 99973165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).