2-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluorophenyl]-1,3-benzoxazole;1,4-dibromo-2,3,5,6-tetrafluorobenzene;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole

C39H24BBr2F8N3O5 — CID 165045125

IUPAC2-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluorophenyl]-1,3-benzoxazole;1,4-dibromo-2,3,5,6-tetrafluorobenzene;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
SMILESCC1(C)OB(c2nc3ccccc3o2)OC1(C)C.Fc1c(F)c(-c2nc3ccccc3o2)c(F)c(F)c1-c1nc2ccccc2o1.Fc1c(F)c(Br)c(F)c(F)c1Br
InChIInChI=1S/C20H8F4N2O2.C13H16BNO3.C6Br2F4/c21-15-13(19-25-9-5-1-3-7-11(9)27-19)16(22)18(24)14(17(15)23)20-26-10-6-2-4-8-12(10)28-20;1-12(2)13(3,4)18-14(17-12)11-15-9-7-5-6-8-10(9)16-11;7-1-3(9)5(11)2(8)6(12)4(1)10/h1-8H;5-8H,1-4H3;
InChIKeyOTSWEEBXTFRHFY-UHFFFAOYSA-N
MW937.24 g/mol
LogP11.75
Rot. Bonds3

About 2-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluorophenyl]-1,3-benzoxazole;1,4-dibromo-2,3,5,6-tetrafluorobenzene;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole

2-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluorophenyl]-1,3-benzoxazole;1,4-dibromo-2,3,5,6-tetrafluorobenzene;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole (PubChem CID 165045125) has the molecular formula C39H24BBr2F8N3O5 and a molecular weight of 937.24 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluorophenyl]-1,3-benzoxazole;1,4-dibromo-2,3,5,6-tetrafluorobenzene;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluorophenyl]-1,3-benzoxazole;1,4-dibromo-2,3,5,6-tetrafluorobenzene;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
PubChem CID165045125
Molecular FormulaC39H24BBr2F8N3O5
Molecular Weight937.24 g/mol
Exact Mass935.00
IUPAC Name2-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluorophenyl]-1,3-benzoxazole;1,4-dibromo-2,3,5,6-tetrafluorobenzene;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
SMILESCC1(C)OB(c2nc3ccccc3o2)OC1(C)C.Fc1c(F)c(-c2nc3ccccc3o2)c(F)c(F)c1-c1nc2ccccc2o1.Fc1c(F)c(Br)c(F)c(F)c1Br
InChIInChI=1S/C20H8F4N2O2.C13H16BNO3.C6Br2F4/c21-15-13(19-25-9-5-1-3-7-11(9)27-19)16(22)18(24)14(17(15)23)20-26-10-6-2-4-8-12(10)28-20;1-12(2)13(3,4)18-14(17-12)11-15-9-7-5-6-8-10(9)16-11;7-1-3(9)5(11)2(8)6(12)4(1)10/h1-8H;5-8H,1-4H3;
InChIKeyOTSWEEBXTFRHFY-UHFFFAOYSA-N
XLogP11.75
TPSA96.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.24
LogP ≤ 511.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluorophenyl]-1,3-benzoxazole;1,4-dibromo-2,3,5,6-tetrafluorobenzene;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole with MolForge

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Related Compounds

4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluoroaniline
CID 11129738
2,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole
CID 102413424
2-(3-bromo-2,4,5-trifluorophenyl)-1,3-benzoxazole
CID 139662329
5-[phenyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-5-yl]oxy]methoxy]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
CID 140663571
2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
CID 68572114
N-[2-(1,3-benzoxazol-2-yl)-3,4,6-trifluoro-5-methoxyphenyl]acetamide
CID 102373392
(2S)-3-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluorophenyl]-2-oxo-1,5-dioxa-2λ4-thiaspiro[5.5]undecan-4-one
CID 138705356
2,3-bis(4-bromophenyl)quinoxaline;5-[4-[3-(4-bromophenyl)quinoxalin-2-yl]phenyl]-2-phenyl-1,3-benzoxazole;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole;2-phenyl-5-[4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoxalin-2-yl]phenyl]-1,3-benzoxazole
CID 161180077
2-(10-methylphenanthren-9-yl)-1,3-benzoxazole
CID 145303494
2-[2-(trifluoromethyl)phenyl]-1,3-benzoxazole
CID 58230863
2-[4-[4,6-bis[4-(4-propan-2-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-chloro-4,6-bis[4-(4-propan-2-ylphenyl)phenyl]-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole
CID 158677985
2-anthracen-9-yl-1,3-benzoxazole
CID 59439667

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluorophenyl]-1,3-benzoxazole;1,4-dibromo-2,3,5,6-tetrafluorobenzene;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole?
The IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluorophenyl]-1,3-benzoxazole;1,4-dibromo-2,3,5,6-tetrafluorobenzene;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole (CID 165045125) is 2-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluorophenyl]-1,3-benzoxazole;1,4-dibromo-2,3,5,6-tetrafluorobenzene;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluorophenyl]-1,3-benzoxazole;1,4-dibromo-2,3,5,6-tetrafluorobenzene;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole?
The canonical SMILES for 2-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluorophenyl]-1,3-benzoxazole;1,4-dibromo-2,3,5,6-tetrafluorobenzene;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole is CC1(C)OB(c2nc3ccccc3o2)OC1(C)C.Fc1c(F)c(-c2nc3ccccc3o2)c(F)c(F)c1-c1nc2ccccc2o1.Fc1c(F)c(Br)c(F)c(F)c1Br.
What is the InChIKey of 2-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluorophenyl]-1,3-benzoxazole;1,4-dibromo-2,3,5,6-tetrafluorobenzene;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole?
The InChIKey is OTSWEEBXTFRHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8F4N2O2.C13H16BNO3.C6Br2F4/c21-15-13(19-25-9-5-1-3-7-11(9)27-19)16(22)18(24)14(17(15)23)20-26-10-6-2-4-8-12(10)28-20;1-12(2)13(3,4)18-14(17-12)11-15-9-7-5-6-8-10(9)16-11;7-1-3(9)5(11)2(8)6(12)4(1)10/h1-8H;5-8H,1-4H3;.
What are the key properties of 2-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluorophenyl]-1,3-benzoxazole;1,4-dibromo-2,3,5,6-tetrafluorobenzene;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole?
2-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluorophenyl]-1,3-benzoxazole;1,4-dibromo-2,3,5,6-tetrafluorobenzene;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole has a molecular weight of 937.24 g/mol, XLogP of 11.75, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzoxazol-2-yl)-2,3,5,6-tetrafluorophenyl]-1,3-benzoxazole;1,4-dibromo-2,3,5,6-tetrafluorobenzene;2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 165045125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).