4-bromo-1-(3-fluorophenyl)-2-nitrobenzene;4-bromo-1-iodo-2-nitrobenzene;(3-fluorophenyl)boronic acid;2-[4-(3-fluorophenyl)-3-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;4-iodo-5-methyl-1,2-oxazole

C64H60B3Br2F4I2N5O13 — CID 167564214

IUPAC4-bromo-1-(3-fluorophenyl)-2-nitrobenzene;4-bromo-1-iodo-2-nitrobenzene;(3-fluorophenyl)boronic acid;2-[4-(3-fluorophenyl)-3-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;4-iodo-5-methyl-1,2-oxazole
SMILESCC1(C)OB(c2ccc(-c3cccc(F)c3)c(N)c2)OC1(C)C.CC1(C)OB(c2ccc(-c3cccc(F)c3)c([N+](=O)[O-])c2)OC1(C)C.Cc1oncc1I.O=[N+]([O-])c1cc(Br)ccc1-c1cccc(F)c1.O=[N+]([O-])c1cc(Br)ccc1I.OB(O)c1cccc(F)c1
InChIInChI=1S/C18H19BFNO4.C18H21BFNO2.C12H7BrFNO2.C6H6BFO2.C6H3BrINO2.C4H4INO/c1-17(2)18(3,4)25-19(24-17)13-8-9-15(16(11-13)21(22)23)12-6-5-7-14(20)10-12;1-17(2)18(3,4)23-19(22-17)13-8-9-15(16(21)11-13)12-6-5-7-14(20)10-12;13-9-4-5-11(12(7-9)15(16)17)8-2-1-3-10(14)6-8;8-6-3-1-2-5(4-6)7(9)10;7-4-1-2-5(8)6(3-4)9(10)11;1-3-4(5)2-6-7-3/h5-11H,1-4H3;5-11H,21H2,1-4H3;1-7H;1-4,9-10H;1-3H;2H,1H3
InChIKeyFBIPQKCHBVLIAL-UHFFFAOYSA-N
MW1629.25 g/mol
LogP15.29
Rot. Bonds9

About 4-bromo-1-(3-fluorophenyl)-2-nitrobenzene;4-bromo-1-iodo-2-nitrobenzene;(3-fluorophenyl)boronic acid;2-[4-(3-fluorophenyl)-3-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;4-iodo-5-methyl-1,2-oxazole

4-bromo-1-(3-fluorophenyl)-2-nitrobenzene;4-bromo-1-iodo-2-nitrobenzene;(3-fluorophenyl)boronic acid;2-[4-(3-fluorophenyl)-3-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;4-iodo-5-methyl-1,2-oxazole (PubChem CID 167564214) has the molecular formula C64H60B3Br2F4I2N5O13 and a molecular weight of 1629.25 g/mol. Its IUPAC name is 4-bromo-1-(3-fluorophenyl)-2-nitrobenzene;4-bromo-1-iodo-2-nitrobenzene;(3-fluorophenyl)boronic acid;2-[4-(3-fluorophenyl)-3-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;4-iodo-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name4-bromo-1-(3-fluorophenyl)-2-nitrobenzene;4-bromo-1-iodo-2-nitrobenzene;(3-fluorophenyl)boronic acid;2-[4-(3-fluorophenyl)-3-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;4-iodo-5-methyl-1,2-oxazole
PubChem CID167564214
Molecular FormulaC64H60B3Br2F4I2N5O13
Molecular Weight1629.25 g/mol
Exact Mass1627.09
IUPAC Name4-bromo-1-(3-fluorophenyl)-2-nitrobenzene;4-bromo-1-iodo-2-nitrobenzene;(3-fluorophenyl)boronic acid;2-[4-(3-fluorophenyl)-3-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;4-iodo-5-methyl-1,2-oxazole
SMILESCC1(C)OB(c2ccc(-c3cccc(F)c3)c(N)c2)OC1(C)C.CC1(C)OB(c2ccc(-c3cccc(F)c3)c([N+](=O)[O-])c2)OC1(C)C.Cc1oncc1I.O=[N+]([O-])c1cc(Br)ccc1-c1cccc(F)c1.O=[N+]([O-])c1cc(Br)ccc1I.OB(O)c1cccc(F)c1
InChIInChI=1S/C18H19BFNO4.C18H21BFNO2.C12H7BrFNO2.C6H6BFO2.C6H3BrINO2.C4H4INO/c1-17(2)18(3,4)25-19(24-17)13-8-9-15(16(11-13)21(22)23)12-6-5-7-14(20)10-12;1-17(2)18(3,4)23-19(22-17)13-8-9-15(16(21)11-13)12-6-5-7-14(20)10-12;13-9-4-5-11(12(7-9)15(16)17)8-2-1-3-10(14)6-8;8-6-3-1-2-5(4-6)7(9)10;7-4-1-2-5(8)6(3-4)9(10)11;1-3-4(5)2-6-7-3/h5-11H,1-4H3;5-11H,21H2,1-4H3;1-7H;1-4,9-10H;1-3H;2H,1H3
InChIKeyFBIPQKCHBVLIAL-UHFFFAOYSA-N
XLogP15.29
TPSA258.85 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001629.25
LogP ≤ 515.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

2-[4-fluoro-3-(3-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142555933
2-(3-fluoro-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46739531
4-fluoro-1-(3-fluorophenyl)-2-nitrobenzene
CID 46312617
2-(3-bromo-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155664360
1-(3-bromophenyl)-2,4-dinitrobenzene
CID 174514177
(3-fluorophenoxy)boronic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 158952773
(4-amino-3-methylphenyl)boronic acid;[4-(benzhydrylideneamino)-3-methylphenyl]boronic acid;4-bromo-2-methylaniline;N-(4-bromo-2-methylphenyl)-1,1-diphenylmethanimine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 160762362
4-(3-fluorophenyl)-5-nitropyrimidin-2-amine
CID 114044546
2-[3-fluoro-5-(3-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140751630
2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 75486554
2-(4-bromo-2-nitrophenyl)-9,9-dimethylfluorene
CID 58501439
2-[3-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 151259521

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3-fluorophenyl)-2-nitrobenzene;4-bromo-1-iodo-2-nitrobenzene;(3-fluorophenyl)boronic acid;2-[4-(3-fluorophenyl)-3-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;4-iodo-5-methyl-1,2-oxazole?
The IUPAC name of 4-bromo-1-(3-fluorophenyl)-2-nitrobenzene;4-bromo-1-iodo-2-nitrobenzene;(3-fluorophenyl)boronic acid;2-[4-(3-fluorophenyl)-3-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;4-iodo-5-methyl-1,2-oxazole (CID 167564214) is 4-bromo-1-(3-fluorophenyl)-2-nitrobenzene;4-bromo-1-iodo-2-nitrobenzene;(3-fluorophenyl)boronic acid;2-[4-(3-fluorophenyl)-3-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;4-iodo-5-methyl-1,2-oxazole.
What is the SMILES notation for 4-bromo-1-(3-fluorophenyl)-2-nitrobenzene;4-bromo-1-iodo-2-nitrobenzene;(3-fluorophenyl)boronic acid;2-[4-(3-fluorophenyl)-3-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;4-iodo-5-methyl-1,2-oxazole?
The canonical SMILES for 4-bromo-1-(3-fluorophenyl)-2-nitrobenzene;4-bromo-1-iodo-2-nitrobenzene;(3-fluorophenyl)boronic acid;2-[4-(3-fluorophenyl)-3-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;4-iodo-5-methyl-1,2-oxazole is CC1(C)OB(c2ccc(-c3cccc(F)c3)c(N)c2)OC1(C)C.CC1(C)OB(c2ccc(-c3cccc(F)c3)c([N+](=O)[O-])c2)OC1(C)C.Cc1oncc1I.O=[N+]([O-])c1cc(Br)ccc1-c1cccc(F)c1.O=[N+]([O-])c1cc(Br)ccc1I.OB(O)c1cccc(F)c1.
What is the InChIKey of 4-bromo-1-(3-fluorophenyl)-2-nitrobenzene;4-bromo-1-iodo-2-nitrobenzene;(3-fluorophenyl)boronic acid;2-[4-(3-fluorophenyl)-3-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;4-iodo-5-methyl-1,2-oxazole?
The InChIKey is FBIPQKCHBVLIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BFNO4.C18H21BFNO2.C12H7BrFNO2.C6H6BFO2.C6H3BrINO2.C4H4INO/c1-17(2)18(3,4)25-19(24-17)13-8-9-15(16(11-13)21(22)23)12-6-5-7-14(20)10-12;1-17(2)18(3,4)23-19(22-17)13-8-9-15(16(21)11-13)12-6-5-7-14(20)10-12;13-9-4-5-11(12(7-9)15(16)17)8-2-1-3-10(14)6-8;8-6-3-1-2-5(4-6)7(9)10;7-4-1-2-5(8)6(3-4)9(10)11;1-3-4(5)2-6-7-3/h5-11H,1-4H3;5-11H,21H2,1-4H3;1-7H;1-4,9-10H;1-3H;2H,1H3.
What are the key properties of 4-bromo-1-(3-fluorophenyl)-2-nitrobenzene;4-bromo-1-iodo-2-nitrobenzene;(3-fluorophenyl)boronic acid;2-[4-(3-fluorophenyl)-3-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;4-iodo-5-methyl-1,2-oxazole?
4-bromo-1-(3-fluorophenyl)-2-nitrobenzene;4-bromo-1-iodo-2-nitrobenzene;(3-fluorophenyl)boronic acid;2-[4-(3-fluorophenyl)-3-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;4-iodo-5-methyl-1,2-oxazole has a molecular weight of 1629.25 g/mol, XLogP of 15.29, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3-fluorophenyl)-2-nitrobenzene;4-bromo-1-iodo-2-nitrobenzene;(3-fluorophenyl)boronic acid;2-[4-(3-fluorophenyl)-3-nitrophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(3-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;4-iodo-5-methyl-1,2-oxazole is sourced from PubChem (CID 167564214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).