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

C11H10BrF3N2O — CID 177304466

IUPAC6-bromo-3-propan-2-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESCC(C)n1c(=O)[nH]c2cc(Br)cc(C(F)(F)F)c21
InChIInChI=1S/C11H10BrF3N2O/c1-5(2)17-9-7(11(13,14)15)3-6(12)4-8(9)16-10(17)18/h3-5H,1-2H3,(H,16,18)
InChIKeyMCCUPTWPXOPAPS-UHFFFAOYSA-N
MW323.11 g/mol
LogP3.69
Rot. Bonds1

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

6-bromo-3-propan-2-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one (PubChem CID 177304466) has the molecular formula C11H10BrF3N2O and a molecular weight of 323.11 g/mol. Its IUPAC name is 6-bromo-3-propan-2-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-bromo-3-propan-2-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one
PubChem CID177304466
Molecular FormulaC11H10BrF3N2O
Molecular Weight323.11 g/mol
Exact Mass321.99
IUPAC Name6-bromo-3-propan-2-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESCC(C)n1c(=O)[nH]c2cc(Br)cc(C(F)(F)F)c21
InChIInChI=1S/C11H10BrF3N2O/c1-5(2)17-9-7(11(13,14)15)3-6(12)4-8(9)16-10(17)18/h3-5H,1-2H3,(H,16,18)
InChIKeyMCCUPTWPXOPAPS-UHFFFAOYSA-N
XLogP3.69
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.11
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-propan-2-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one?
The IUPAC name of 6-bromo-3-propan-2-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one (CID 177304466) is 6-bromo-3-propan-2-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 6-bromo-3-propan-2-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 6-bromo-3-propan-2-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one is CC(C)n1c(=O)[nH]c2cc(Br)cc(C(F)(F)F)c21.
What is the InChIKey of 6-bromo-3-propan-2-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one?
The InChIKey is MCCUPTWPXOPAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3N2O/c1-5(2)17-9-7(11(13,14)15)3-6(12)4-8(9)16-10(17)18/h3-5H,1-2H3,(H,16,18).
What are the key properties of 6-bromo-3-propan-2-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one?
6-bromo-3-propan-2-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one has a molecular weight of 323.11 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-propan-2-yl-4-(trifluoromethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 177304466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).