2-bromo-1-ethyl-4-(trifluoromethyl)imidazole;4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorobenzaldehyde;(2-fluoro-4-formylphenyl)boronic acid;methane

C28H30BBrF8N4O4 — CID 159558139

IUPAC2-bromo-1-ethyl-4-(trifluoromethyl)imidazole;4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorobenzaldehyde;(2-fluoro-4-formylphenyl)boronic acid;methane
SMILESC.C.CCn1cc(C(F)(F)F)nc1-c1ccc(C=O)cc1F.CCn1cc(C(F)(F)F)nc1Br.O=Cc1ccc(B(O)O)c(F)c1
InChIInChI=1S/C13H10F4N2O.C7H6BFO3.C6H6BrF3N2.2CH4/c1-2-19-6-11(13(15,16)17)18-12(19)9-4-3-8(7-20)5-10(9)14;9-7-3-5(4-10)1-2-6(7)8(11)12;1-2-12-3-4(6(8,9)10)11-5(12)7;;/h3-7H,2H2,1H3;1-4,11-12H;3H,2H2,1H3;2*1H4
InChIKeyMGGIJBUBJGDMLT-UHFFFAOYSA-N
MW729.27 g/mol
LogP6.81
Rot. Bonds6

About 2-bromo-1-ethyl-4-(trifluoromethyl)imidazole;4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorobenzaldehyde;(2-fluoro-4-formylphenyl)boronic acid;methane

2-bromo-1-ethyl-4-(trifluoromethyl)imidazole;4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorobenzaldehyde;(2-fluoro-4-formylphenyl)boronic acid;methane (PubChem CID 159558139) has the molecular formula C28H30BBrF8N4O4 and a molecular weight of 729.27 g/mol. Its IUPAC name is 2-bromo-1-ethyl-4-(trifluoromethyl)imidazole;4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorobenzaldehyde;(2-fluoro-4-formylphenyl)boronic acid;methane.

Molecular Properties

Compound Name2-bromo-1-ethyl-4-(trifluoromethyl)imidazole;4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorobenzaldehyde;(2-fluoro-4-formylphenyl)boronic acid;methane
PubChem CID159558139
Molecular FormulaC28H30BBrF8N4O4
Molecular Weight729.27 g/mol
Exact Mass728.14
IUPAC Name2-bromo-1-ethyl-4-(trifluoromethyl)imidazole;4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorobenzaldehyde;(2-fluoro-4-formylphenyl)boronic acid;methane
SMILESC.C.CCn1cc(C(F)(F)F)nc1-c1ccc(C=O)cc1F.CCn1cc(C(F)(F)F)nc1Br.O=Cc1ccc(B(O)O)c(F)c1
InChIInChI=1S/C13H10F4N2O.C7H6BFO3.C6H6BrF3N2.2CH4/c1-2-19-6-11(13(15,16)17)18-12(19)9-4-3-8(7-20)5-10(9)14;9-7-3-5(4-10)1-2-6(7)8(11)12;1-2-12-3-4(6(8,9)10)11-5(12)7;;/h3-7H,2H2,1H3;1-4,11-12H;3H,2H2,1H3;2*1H4
InChIKeyMGGIJBUBJGDMLT-UHFFFAOYSA-N
XLogP6.81
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.27
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-ethyl-4-(trifluoromethyl)imidazole;4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorobenzaldehyde;(2-fluoro-4-formylphenyl)boronic acid;methane?
The IUPAC name of 2-bromo-1-ethyl-4-(trifluoromethyl)imidazole;4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorobenzaldehyde;(2-fluoro-4-formylphenyl)boronic acid;methane (CID 159558139) is 2-bromo-1-ethyl-4-(trifluoromethyl)imidazole;4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorobenzaldehyde;(2-fluoro-4-formylphenyl)boronic acid;methane.
What is the SMILES notation for 2-bromo-1-ethyl-4-(trifluoromethyl)imidazole;4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorobenzaldehyde;(2-fluoro-4-formylphenyl)boronic acid;methane?
The canonical SMILES for 2-bromo-1-ethyl-4-(trifluoromethyl)imidazole;4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorobenzaldehyde;(2-fluoro-4-formylphenyl)boronic acid;methane is C.C.CCn1cc(C(F)(F)F)nc1-c1ccc(C=O)cc1F.CCn1cc(C(F)(F)F)nc1Br.O=Cc1ccc(B(O)O)c(F)c1.
What is the InChIKey of 2-bromo-1-ethyl-4-(trifluoromethyl)imidazole;4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorobenzaldehyde;(2-fluoro-4-formylphenyl)boronic acid;methane?
The InChIKey is MGGIJBUBJGDMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4N2O.C7H6BFO3.C6H6BrF3N2.2CH4/c1-2-19-6-11(13(15,16)17)18-12(19)9-4-3-8(7-20)5-10(9)14;9-7-3-5(4-10)1-2-6(7)8(11)12;1-2-12-3-4(6(8,9)10)11-5(12)7;;/h3-7H,2H2,1H3;1-4,11-12H;3H,2H2,1H3;2*1H4.
What are the key properties of 2-bromo-1-ethyl-4-(trifluoromethyl)imidazole;4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorobenzaldehyde;(2-fluoro-4-formylphenyl)boronic acid;methane?
2-bromo-1-ethyl-4-(trifluoromethyl)imidazole;4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorobenzaldehyde;(2-fluoro-4-formylphenyl)boronic acid;methane has a molecular weight of 729.27 g/mol, XLogP of 6.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-ethyl-4-(trifluoromethyl)imidazole;4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]-3-fluorobenzaldehyde;(2-fluoro-4-formylphenyl)boronic acid;methane is sourced from PubChem (CID 159558139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).