4-(5-bromo-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazine

C21H14BrF3N4O — CID 67094899

IUPAC4-(5-bromo-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazine
SMILESFC(F)(F)c1ccc2nc(-c3cccc4c3OCCN4c3ccc(Br)cn3)[nH]c2c1
InChIInChI=1S/C21H14BrF3N4O/c22-13-5-7-18(26-11-13)29-8-9-30-19-14(2-1-3-17(19)29)20-27-15-6-4-12(21(23,24)25)10-16(15)28-20/h1-7,10-11H,8-9H2,(H,27,28)
InChIKeyZUFLCKZCCCFECU-UHFFFAOYSA-N
MW475.27 g/mol
LogP5.94
Rot. Bonds2

About 4-(5-bromo-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazine

4-(5-bromo-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazine (PubChem CID 67094899) has the molecular formula C21H14BrF3N4O and a molecular weight of 475.27 g/mol. Its IUPAC name is 4-(5-bromo-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-(5-bromo-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazine
PubChem CID67094899
Molecular FormulaC21H14BrF3N4O
Molecular Weight475.27 g/mol
Exact Mass474.03
IUPAC Name4-(5-bromo-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazine
SMILESFC(F)(F)c1ccc2nc(-c3cccc4c3OCCN4c3ccc(Br)cn3)[nH]c2c1
InChIInChI=1S/C21H14BrF3N4O/c22-13-5-7-18(26-11-13)29-8-9-30-19-14(2-1-3-17(19)29)20-27-15-6-4-12(21(23,24)25)10-16(15)28-20/h1-7,10-11H,8-9H2,(H,27,28)
InChIKeyZUFLCKZCCCFECU-UHFFFAOYSA-N
XLogP5.94
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.27
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-3H-benzo[d]imidazol-5-yl)pyrimidin-2-amine
CID 44562686
2-(chroman-3-yl)-6-(pyridin-4-yl)-1H-benzo[d]imidazole
CID 44563186
4-(2-(chroman-3-yl)-1H-benzo[d]imidazol-6-yl)pyrimidin-2-amine
CID 44563187
2-(3,4-dihydro-2H-chromen-3-yl)-4-methoxy-5-pyridin-4-yl-1H-benzimidazole
CID 46881928
4-[2-(8-fluoro-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine
CID 46882066
4-[2-(8-bromo-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine
CID 46882067
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-pyridin-4-yl-6-(trifluoromethyl)-1H-benzimidazole
CID 46881887
[8-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
CID 53390999
[(3S)-8-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methoxypyridin-2-yl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
CID 67412506
1-{[2-(difluoromethoxy)phenyl]methyl}-2-methyl-6-[6-(piperazin-1-yl)pyridin-3-yl]-1H-benzimidazole
CID 118108536
2-[6-[4-(2-phenoxyethyl)piperazin-1-yl]-3-pyridinyl]-1H-benzimidazole
CID 16282890
2-[5-[2-(4-benzylpiperazin-1-yl)ethoxy]pyridin-2-yl]-6-(trifluoromethoxy)-1H-benzimidazole
CID 118889289

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-(5-bromo-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazine (CID 67094899) is 4-(5-bromo-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-(5-bromo-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-(5-bromo-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazine is FC(F)(F)c1ccc2nc(-c3cccc4c3OCCN4c3ccc(Br)cn3)[nH]c2c1.
What is the InChIKey of 4-(5-bromo-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazine?
The InChIKey is ZUFLCKZCCCFECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF3N4O/c22-13-5-7-18(26-11-13)29-8-9-30-19-14(2-1-3-17(19)29)20-27-15-6-4-12(21(23,24)25)10-16(15)28-20/h1-7,10-11H,8-9H2,(H,27,28).
What are the key properties of 4-(5-bromo-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazine?
4-(5-bromo-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazine has a molecular weight of 475.27 g/mol, XLogP of 5.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-pyridinyl)-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 67094899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).