5-(1-bromo-3,3,3-trifluoropropyl)-1,3-dimethylbenzimidazol-2-one

C12H12BrF3N2O — CID 62299926

IUPAC5-(1-bromo-3,3,3-trifluoropropyl)-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(Br)CC(F)(F)F)ccc21
InChIInChI=1S/C12H12BrF3N2O/c1-17-9-4-3-7(8(13)6-12(14,15)16)5-10(9)18(2)11(17)19/h3-5,8H,6H2,1-2H3
InChIKeyVJLGDXNZHXCFSU-UHFFFAOYSA-N
MW337.14 g/mol
LogP3.27
Rot. Bonds2

About 5-(1-bromo-3,3,3-trifluoropropyl)-1,3-dimethylbenzimidazol-2-one

5-(1-bromo-3,3,3-trifluoropropyl)-1,3-dimethylbenzimidazol-2-one (PubChem CID 62299926) has the molecular formula C12H12BrF3N2O and a molecular weight of 337.14 g/mol. Its IUPAC name is 5-(1-bromo-3,3,3-trifluoropropyl)-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-(1-bromo-3,3,3-trifluoropropyl)-1,3-dimethylbenzimidazol-2-one
PubChem CID62299926
Molecular FormulaC12H12BrF3N2O
Molecular Weight337.14 g/mol
Exact Mass336.01
IUPAC Name5-(1-bromo-3,3,3-trifluoropropyl)-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(C(Br)CC(F)(F)F)ccc21
InChIInChI=1S/C12H12BrF3N2O/c1-17-9-4-3-7(8(13)6-12(14,15)16)5-10(9)18(2)11(17)19/h3-5,8H,6H2,1-2H3
InChIKeyVJLGDXNZHXCFSU-UHFFFAOYSA-N
XLogP3.27
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.14
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-[1-(ethylamino)-3,3,3-trifluoropropyl]-1,3-dimethylbenzimidazol-2-one
CID 62298672
5-(1-bromo-3-cyclopentylpropyl)-1,3-dimethylbenzimidazol-2-one
CID 63444229
5-(1-bromo-2,2-dimethylbutyl)-1,3-dimethylbenzimidazol-2-one
CID 55103305
1,3-dimethyl-5-propan-2-ylbenzimidazol-2-one
CID 59333227
1,3-dimethyl-5-(2,2,3,3-tetrafluoro-1-hydroxypropyl)benzimidazol-2-one
CID 79660272
5-[bromo(furan-2-yl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 55053977
5-(2-ethyl-1-hydroxybutyl)-1,3-dimethylbenzimidazol-2-one
CID 62299747
5-[bromo-(2,5-dibromothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 107964768
5-[bromo-(2-methylfuran-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 62298684
5-[bromo-(4-methylthiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 79807721
5-[bromo-(5-iodothiophen-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 79684722
5-(1-aminohexyl)-1,3-dimethylbenzimidazol-2-one
CID 62300256

Frequently Asked Questions

What is the IUPAC name of 5-(1-bromo-3,3,3-trifluoropropyl)-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-(1-bromo-3,3,3-trifluoropropyl)-1,3-dimethylbenzimidazol-2-one (CID 62299926) is 5-(1-bromo-3,3,3-trifluoropropyl)-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-(1-bromo-3,3,3-trifluoropropyl)-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-(1-bromo-3,3,3-trifluoropropyl)-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(C(Br)CC(F)(F)F)ccc21.
What is the InChIKey of 5-(1-bromo-3,3,3-trifluoropropyl)-1,3-dimethylbenzimidazol-2-one?
The InChIKey is VJLGDXNZHXCFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N2O/c1-17-9-4-3-7(8(13)6-12(14,15)16)5-10(9)18(2)11(17)19/h3-5,8H,6H2,1-2H3.
What are the key properties of 5-(1-bromo-3,3,3-trifluoropropyl)-1,3-dimethylbenzimidazol-2-one?
5-(1-bromo-3,3,3-trifluoropropyl)-1,3-dimethylbenzimidazol-2-one has a molecular weight of 337.14 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromo-3,3,3-trifluoropropyl)-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 62299926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).