3-(5-bromo-1-methylbenzimidazol-2-yl)-1,1,1-trifluoropropan-2-one

C11H8BrF3N2O — CID 79873273

IUPAC3-(5-bromo-1-methylbenzimidazol-2-yl)-1,1,1-trifluoropropan-2-one
SMILESCn1c(CC(=O)C(F)(F)F)nc2cc(Br)ccc21
InChIInChI=1S/C11H8BrF3N2O/c1-17-8-3-2-6(12)4-7(8)16-10(17)5-9(18)11(13,14)15/h2-4H,5H2,1H3
InChIKeyIFWVEEOLSNAEJO-UHFFFAOYSA-N
MW321.10 g/mol
LogP3.01
Rot. Bonds2

About 3-(5-bromo-1-methylbenzimidazol-2-yl)-1,1,1-trifluoropropan-2-one

3-(5-bromo-1-methylbenzimidazol-2-yl)-1,1,1-trifluoropropan-2-one (PubChem CID 79873273) has the molecular formula C11H8BrF3N2O and a molecular weight of 321.10 g/mol. Its IUPAC name is 3-(5-bromo-1-methylbenzimidazol-2-yl)-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-(5-bromo-1-methylbenzimidazol-2-yl)-1,1,1-trifluoropropan-2-one
PubChem CID79873273
Molecular FormulaC11H8BrF3N2O
Molecular Weight321.10 g/mol
Exact Mass319.98
IUPAC Name3-(5-bromo-1-methylbenzimidazol-2-yl)-1,1,1-trifluoropropan-2-one
SMILESCn1c(CC(=O)C(F)(F)F)nc2cc(Br)ccc21
InChIInChI=1S/C11H8BrF3N2O/c1-17-8-3-2-6(12)4-7(8)16-10(17)5-9(18)11(13,14)15/h2-4H,5H2,1H3
InChIKeyIFWVEEOLSNAEJO-UHFFFAOYSA-N
XLogP3.01
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.10
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-ethyl-1-methylbenzimidazole
CID 84701099
1,1,1-trifluoro-3-(5-fluoro-1-propylbenzimidazol-2-yl)propan-2-one
CID 79872999
3-(1-ethyl-5-fluorobenzimidazol-2-yl)-1,1,1-trifluoropropan-2-one
CID 79872626
4-(5-bromo-1-methylbenzimidazol-2-yl)-2-methylbutan-1-amine
CID 82683696
3-(aminomethyl)-6-bromo-1-methylquinoxalin-2-one
CID 117274808
N-[(5-bromo-1-methylbenzimidazol-2-yl)methyl]cyclopropanamine
CID 60836537
3-(5-bromo-2-ethylbenzimidazol-1-yl)propanoic acid
CID 84815767
1-(4-bromophenyl)-3-(1-methylbenzimidazol-2-yl)propan-2-one
CID 79755509
ethyl 2-(5-fluoro-1-methylbenzimidazol-2-yl)acetate
CID 79474236
2-(5-methoxy-1-methylbenzimidazol-2-yl)acetic acid
CID 82334255
3-(4-bromo-2-fluorophenyl)-1,1,1-trifluoropropan-2-one
CID 62963334
5-bromo-1,2-bis(2,2-dimethylpropyl)benzimidazole
CID 90864285

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1-methylbenzimidazol-2-yl)-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-(5-bromo-1-methylbenzimidazol-2-yl)-1,1,1-trifluoropropan-2-one (CID 79873273) is 3-(5-bromo-1-methylbenzimidazol-2-yl)-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-(5-bromo-1-methylbenzimidazol-2-yl)-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-(5-bromo-1-methylbenzimidazol-2-yl)-1,1,1-trifluoropropan-2-one is Cn1c(CC(=O)C(F)(F)F)nc2cc(Br)ccc21.
What is the InChIKey of 3-(5-bromo-1-methylbenzimidazol-2-yl)-1,1,1-trifluoropropan-2-one?
The InChIKey is IFWVEEOLSNAEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3N2O/c1-17-8-3-2-6(12)4-7(8)16-10(17)5-9(18)11(13,14)15/h2-4H,5H2,1H3.
What are the key properties of 3-(5-bromo-1-methylbenzimidazol-2-yl)-1,1,1-trifluoropropan-2-one?
3-(5-bromo-1-methylbenzimidazol-2-yl)-1,1,1-trifluoropropan-2-one has a molecular weight of 321.10 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1-methylbenzimidazol-2-yl)-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 79873273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).