2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(3,4-difluorophenyl)propan-1-one;1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole

C37H35BrF4N6O3 — CID 160957352

IUPAC2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(3,4-difluorophenyl)propan-1-one;1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole
SMILESCC(=O)c1ccc(-n2cnc(C)c2)c(F)c1.CCC(=O)c1ccc(F)c(F)c1.Cc1cn(-c2ccc(C(=O)CBr)cc2F)cn1.Cc1cnc[nH]1
InChIInChI=1S/C12H10BrFN2O.C12H11FN2O.C9H8F2O.C4H6N2/c1-8-6-16(7-15-8)11-3-2-9(4-10(11)14)12(17)5-13;1-8-6-15(7-14-8)12-4-3-10(9(2)16)5-11(12)13;1-2-9(12)6-3-4-7(10)8(11)5-6;1-4-2-5-3-6-4/h2-4,6-7H,5H2,1H3;3-7H,1-2H3;3-5H,2H2,1H3;2-3H,1H3,(H,5,6)
InChIKeySWOHKHLTZRSNPU-UHFFFAOYSA-N
MW767.62 g/mol
LogP8.70
Rot. Bonds7

About 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(3,4-difluorophenyl)propan-1-one;1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole

2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(3,4-difluorophenyl)propan-1-one;1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole (PubChem CID 160957352) has the molecular formula C37H35BrF4N6O3 and a molecular weight of 767.62 g/mol. Its IUPAC name is 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(3,4-difluorophenyl)propan-1-one;1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole.

Molecular Properties

Compound Name2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(3,4-difluorophenyl)propan-1-one;1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole
PubChem CID160957352
Molecular FormulaC37H35BrF4N6O3
Molecular Weight767.62 g/mol
Exact Mass766.19
IUPAC Name2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(3,4-difluorophenyl)propan-1-one;1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole
SMILESCC(=O)c1ccc(-n2cnc(C)c2)c(F)c1.CCC(=O)c1ccc(F)c(F)c1.Cc1cn(-c2ccc(C(=O)CBr)cc2F)cn1.Cc1cnc[nH]1
InChIInChI=1S/C12H10BrFN2O.C12H11FN2O.C9H8F2O.C4H6N2/c1-8-6-16(7-15-8)11-3-2-9(4-10(11)14)12(17)5-13;1-8-6-15(7-14-8)12-4-3-10(9(2)16)5-11(12)13;1-2-9(12)6-3-4-7(10)8(11)5-6;1-4-2-5-3-6-4/h2-4,6-7H,5H2,1H3;3-7H,1-2H3;3-5H,2H2,1H3;2-3H,1H3,(H,5,6)
InChIKeySWOHKHLTZRSNPU-UHFFFAOYSA-N
XLogP8.70
TPSA115.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.62
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(3,4-difluorophenyl)propan-1-one;1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole?
The IUPAC name of 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(3,4-difluorophenyl)propan-1-one;1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole (CID 160957352) is 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(3,4-difluorophenyl)propan-1-one;1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole.
What is the SMILES notation for 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(3,4-difluorophenyl)propan-1-one;1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole?
The canonical SMILES for 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(3,4-difluorophenyl)propan-1-one;1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole is CC(=O)c1ccc(-n2cnc(C)c2)c(F)c1.CCC(=O)c1ccc(F)c(F)c1.Cc1cn(-c2ccc(C(=O)CBr)cc2F)cn1.Cc1cnc[nH]1.
What is the InChIKey of 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(3,4-difluorophenyl)propan-1-one;1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole?
The InChIKey is SWOHKHLTZRSNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O.C12H11FN2O.C9H8F2O.C4H6N2/c1-8-6-16(7-15-8)11-3-2-9(4-10(11)14)12(17)5-13;1-8-6-15(7-14-8)12-4-3-10(9(2)16)5-11(12)13;1-2-9(12)6-3-4-7(10)8(11)5-6;1-4-2-5-3-6-4/h2-4,6-7H,5H2,1H3;3-7H,1-2H3;3-5H,2H2,1H3;2-3H,1H3,(H,5,6).
What are the key properties of 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(3,4-difluorophenyl)propan-1-one;1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole?
2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(3,4-difluorophenyl)propan-1-one;1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole has a molecular weight of 767.62 g/mol, XLogP of 8.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;1-(3,4-difluorophenyl)propan-1-one;1-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]ethanone;5-methyl-1H-imidazole is sourced from PubChem (CID 160957352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).