1-[3-amino-4-(3-bromo-4-fluoroanilino)phenyl]ethanone;3-bromo-4-fluoroaniline;1-[4-(3-bromo-4-fluoroanilino)-3-nitrophenyl]ethanone;1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]ethanone;2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]propan-2-ol;1-(4-fluoro-3-nitrophenyl)ethanone

C73H57Br5F6N10O9 — CID 160729996

IUPAC1-[3-amino-4-(3-bromo-4-fluoroanilino)phenyl]ethanone;3-bromo-4-fluoroaniline;1-[4-(3-bromo-4-fluoroanilino)-3-nitrophenyl]ethanone;1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]ethanone;2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]propan-2-ol;1-(4-fluoro-3-nitrophenyl)ethanone
SMILESCC(=O)c1ccc(F)c([N+](=O)[O-])c1.CC(=O)c1ccc(Nc2ccc(F)c(Br)c2)c(N)c1.CC(=O)c1ccc(Nc2ccc(F)c(Br)c2)c([N+](=O)[O-])c1.CC(=O)c1ccc2c(c1)ncn2-c1ccc(F)c(Br)c1.CC(C)(O)c1ccc2c(c1)ncn2-c1ccc(F)c(Br)c1.Nc1ccc(F)c(Br)c1
InChIInChI=1S/C16H14BrFN2O.C15H10BrFN2O.C14H10BrFN2O3.C14H12BrFN2O.C8H6FNO3.C6H5BrFN/c1-16(2,21)10-3-6-15-14(7-10)19-9-20(15)11-4-5-13(18)12(17)8-11;1-9(20)10-2-5-15-14(6-10)18-8-19(15)11-3-4-13(17)12(16)7-11;1-8(19)9-2-5-13(14(6-9)18(20)21)17-10-3-4-12(16)11(15)7-10;1-8(19)9-2-5-14(13(17)6-9)18-10-3-4-12(16)11(15)7-10;1-5(11)6-2-3-7(9)8(4-6)10(12)13;7-5-3-4(9)1-2-6(5)8/h3-9,21H,1-2H3;2-8H,1H3;2-7,17H,1H3;2-7,18H,17H2,1H3;2-4H,1H3;1-3H,9H2
InChIKeyRUFBPROSUBSZTP-UHFFFAOYSA-N
MW1731.83 g/mol
LogP20.95
Rot. Bonds13

About 1-[3-amino-4-(3-bromo-4-fluoroanilino)phenyl]ethanone;3-bromo-4-fluoroaniline;1-[4-(3-bromo-4-fluoroanilino)-3-nitrophenyl]ethanone;1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]ethanone;2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]propan-2-ol;1-(4-fluoro-3-nitrophenyl)ethanone

1-[3-amino-4-(3-bromo-4-fluoroanilino)phenyl]ethanone;3-bromo-4-fluoroaniline;1-[4-(3-bromo-4-fluoroanilino)-3-nitrophenyl]ethanone;1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]ethanone;2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]propan-2-ol;1-(4-fluoro-3-nitrophenyl)ethanone (PubChem CID 160729996) has the molecular formula C73H57Br5F6N10O9 and a molecular weight of 1731.83 g/mol. Its IUPAC name is 1-[3-amino-4-(3-bromo-4-fluoroanilino)phenyl]ethanone;3-bromo-4-fluoroaniline;1-[4-(3-bromo-4-fluoroanilino)-3-nitrophenyl]ethanone;1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]ethanone;2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]propan-2-ol;1-(4-fluoro-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[3-amino-4-(3-bromo-4-fluoroanilino)phenyl]ethanone;3-bromo-4-fluoroaniline;1-[4-(3-bromo-4-fluoroanilino)-3-nitrophenyl]ethanone;1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]ethanone;2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]propan-2-ol;1-(4-fluoro-3-nitrophenyl)ethanone
PubChem CID160729996
Molecular FormulaC73H57Br5F6N10O9
Molecular Weight1731.83 g/mol
Exact Mass1726.01
IUPAC Name1-[3-amino-4-(3-bromo-4-fluoroanilino)phenyl]ethanone;3-bromo-4-fluoroaniline;1-[4-(3-bromo-4-fluoroanilino)-3-nitrophenyl]ethanone;1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]ethanone;2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]propan-2-ol;1-(4-fluoro-3-nitrophenyl)ethanone
SMILESCC(=O)c1ccc(F)c([N+](=O)[O-])c1.CC(=O)c1ccc(Nc2ccc(F)c(Br)c2)c(N)c1.CC(=O)c1ccc(Nc2ccc(F)c(Br)c2)c([N+](=O)[O-])c1.CC(=O)c1ccc2c(c1)ncn2-c1ccc(F)c(Br)c1.CC(C)(O)c1ccc2c(c1)ncn2-c1ccc(F)c(Br)c1.Nc1ccc(F)c(Br)c1
InChIInChI=1S/C16H14BrFN2O.C15H10BrFN2O.C14H10BrFN2O3.C14H12BrFN2O.C8H6FNO3.C6H5BrFN/c1-16(2,21)10-3-6-15-14(7-10)19-9-20(15)11-4-5-13(18)12(17)8-11;1-9(20)10-2-5-15-14(6-10)18-8-19(15)11-3-4-13(17)12(16)7-11;1-8(19)9-2-5-13(14(6-9)18(20)21)17-10-3-4-12(16)11(15)7-10;1-8(19)9-2-5-14(13(17)6-9)18-10-3-4-12(16)11(15)7-10;1-5(11)6-2-3-7(9)8(4-6)10(12)13;7-5-3-4(9)1-2-6(5)8/h3-9,21H,1-2H3;2-8H,1H3;2-7,17H,1H3;2-7,18H,17H2,1H3;2-4H,1H3;1-3H,9H2
InChIKeyRUFBPROSUBSZTP-UHFFFAOYSA-N
XLogP20.95
TPSA286.53 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001731.83
LogP ≤ 520.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]-2,2,2-trideuterioethanone
CID 52911485
sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;4-fluoroaniline;1-[4-(4-fluoroanilino)-3-nitrophenyl]ethanone;1-(4-fluoro-3-nitrophenyl)ethanone;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)benzimidazol-5-yl]ethanone;[1-(4-fluorophenyl)benzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone;hydroxyazanide;methane;trimethoxymethane
CID 158219185
2,4-dinitro-N-(4-phenylphenyl)aniline;1-fluoro-2,4-dinitrobenzene;4-methyl-N-[1-(4-phenylphenyl)benzimidazol-5-yl]phthalazin-1-amine;1-(4-phenylphenyl)benzimidazol-5-amine
CID 158348448
1,3-benzodioxol-5-amine;1-(1,3-benzodioxol-5-yl)-6-bromo-5-fluorobenzimidazole;1-(1,3-benzodioxol-5-yl)-5-fluoro-6-pyridin-4-ylbenzimidazole;1-bromo-2,5-difluoro-4-nitrobenzene;N-(5-bromo-4-fluoro-2-nitrophenyl)-1,3-benzodioxol-5-amine;pyridin-4-ylboronic acid
CID 159696558
5-amino-N-(3-bromo-4-fluorophenyl)-2-nitrobenzamide
CID 104781598
4-(benzimidazol-1-yl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]benzohydrazide
CID 29409619
1-[4-(4-bromo-3-methoxyanilino)-3-nitrophenyl]ethanone
CID 133342609
4-fluoro-3-nitroaniline;N-(4-fluoro-3-nitrophenyl)acetamide
CID 158096795
1-[4-[3-(benzimidazol-1-yl)propylamino]-3-nitrophenyl]ethanone
CID 9026619
3-amino-4-bromo-N-(3-fluoro-4-nitrophenyl)benzamide
CID 107813287
1-(3-bromo-4-methylphenyl)benzimidazole-5-carboxylic acid
CID 63547813
1-[3-[2-nitro-4-(trifluoromethyl)anilino]phenyl]ethanone
CID 9281459

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-(3-bromo-4-fluoroanilino)phenyl]ethanone;3-bromo-4-fluoroaniline;1-[4-(3-bromo-4-fluoroanilino)-3-nitrophenyl]ethanone;1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]ethanone;2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]propan-2-ol;1-(4-fluoro-3-nitrophenyl)ethanone?
The IUPAC name of 1-[3-amino-4-(3-bromo-4-fluoroanilino)phenyl]ethanone;3-bromo-4-fluoroaniline;1-[4-(3-bromo-4-fluoroanilino)-3-nitrophenyl]ethanone;1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]ethanone;2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]propan-2-ol;1-(4-fluoro-3-nitrophenyl)ethanone (CID 160729996) is 1-[3-amino-4-(3-bromo-4-fluoroanilino)phenyl]ethanone;3-bromo-4-fluoroaniline;1-[4-(3-bromo-4-fluoroanilino)-3-nitrophenyl]ethanone;1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]ethanone;2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]propan-2-ol;1-(4-fluoro-3-nitrophenyl)ethanone.
What is the SMILES notation for 1-[3-amino-4-(3-bromo-4-fluoroanilino)phenyl]ethanone;3-bromo-4-fluoroaniline;1-[4-(3-bromo-4-fluoroanilino)-3-nitrophenyl]ethanone;1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]ethanone;2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]propan-2-ol;1-(4-fluoro-3-nitrophenyl)ethanone?
The canonical SMILES for 1-[3-amino-4-(3-bromo-4-fluoroanilino)phenyl]ethanone;3-bromo-4-fluoroaniline;1-[4-(3-bromo-4-fluoroanilino)-3-nitrophenyl]ethanone;1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]ethanone;2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]propan-2-ol;1-(4-fluoro-3-nitrophenyl)ethanone is CC(=O)c1ccc(F)c([N+](=O)[O-])c1.CC(=O)c1ccc(Nc2ccc(F)c(Br)c2)c(N)c1.CC(=O)c1ccc(Nc2ccc(F)c(Br)c2)c([N+](=O)[O-])c1.CC(=O)c1ccc2c(c1)ncn2-c1ccc(F)c(Br)c1.CC(C)(O)c1ccc2c(c1)ncn2-c1ccc(F)c(Br)c1.Nc1ccc(F)c(Br)c1.
What is the InChIKey of 1-[3-amino-4-(3-bromo-4-fluoroanilino)phenyl]ethanone;3-bromo-4-fluoroaniline;1-[4-(3-bromo-4-fluoroanilino)-3-nitrophenyl]ethanone;1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]ethanone;2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]propan-2-ol;1-(4-fluoro-3-nitrophenyl)ethanone?
The InChIKey is RUFBPROSUBSZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2O.C15H10BrFN2O.C14H10BrFN2O3.C14H12BrFN2O.C8H6FNO3.C6H5BrFN/c1-16(2,21)10-3-6-15-14(7-10)19-9-20(15)11-4-5-13(18)12(17)8-11;1-9(20)10-2-5-15-14(6-10)18-8-19(15)11-3-4-13(17)12(16)7-11;1-8(19)9-2-5-13(14(6-9)18(20)21)17-10-3-4-12(16)11(15)7-10;1-8(19)9-2-5-14(13(17)6-9)18-10-3-4-12(16)11(15)7-10;1-5(11)6-2-3-7(9)8(4-6)10(12)13;7-5-3-4(9)1-2-6(5)8/h3-9,21H,1-2H3;2-8H,1H3;2-7,17H,1H3;2-7,18H,17H2,1H3;2-4H,1H3;1-3H,9H2.
What are the key properties of 1-[3-amino-4-(3-bromo-4-fluoroanilino)phenyl]ethanone;3-bromo-4-fluoroaniline;1-[4-(3-bromo-4-fluoroanilino)-3-nitrophenyl]ethanone;1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]ethanone;2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]propan-2-ol;1-(4-fluoro-3-nitrophenyl)ethanone?
1-[3-amino-4-(3-bromo-4-fluoroanilino)phenyl]ethanone;3-bromo-4-fluoroaniline;1-[4-(3-bromo-4-fluoroanilino)-3-nitrophenyl]ethanone;1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]ethanone;2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]propan-2-ol;1-(4-fluoro-3-nitrophenyl)ethanone has a molecular weight of 1731.83 g/mol, XLogP of 20.95, 13 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-(3-bromo-4-fluoroanilino)phenyl]ethanone;3-bromo-4-fluoroaniline;1-[4-(3-bromo-4-fluoroanilino)-3-nitrophenyl]ethanone;1-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]ethanone;2-[1-(3-bromo-4-fluorophenyl)benzimidazol-5-yl]propan-2-ol;1-(4-fluoro-3-nitrophenyl)ethanone is sourced from PubChem (CID 160729996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).