6-bromo-3-chloro-2-(difluoromethoxy)benzaldehyde;6-bromo-3-chloro-2-fluorobenzaldehyde;4-bromo-1-chloro-2-fluorobenzene;6-bromo-3-chloro-2-hydroxybenzaldehyde;1-[[bromo(difluoro)methyl]-ethoxyphosphoryl]oxyethane;5-chloro-4-(difluoromethoxy)-1-hydroxy-3H-2,1-benzoxaborole;3-chloro-2-(difluoromethoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

C55H46B2Br5Cl6F10O15P — CID 158801974

IUPAC6-bromo-3-chloro-2-(difluoromethoxy)benzaldehyde;6-bromo-3-chloro-2-fluorobenzaldehyde;4-bromo-1-chloro-2-fluorobenzene;6-bromo-3-chloro-2-hydroxybenzaldehyde;1-[[bromo(difluoro)methyl]-ethoxyphosphoryl]oxyethane;5-chloro-4-(difluoromethoxy)-1-hydroxy-3H-2,1-benzoxaborole;3-chloro-2-(difluoromethoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCC1(C)OB(c2ccc(Cl)c(OC(F)F)c2C=O)OC1(C)C.CCOP(=O)(OCC)C(F)(F)Br.Fc1cc(Br)ccc1Cl.O=Cc1c(Br)ccc(Cl)c1F.O=Cc1c(Br)ccc(Cl)c1O.O=Cc1c(Br)ccc(Cl)c1OC(F)F.OB1OCc2c1ccc(Cl)c2OC(F)F
InChIInChI=1S/C14H16BClF2O4.C8H6BClF2O3.C8H4BrClF2O2.C7H3BrClFO.C7H4BrClO2.C6H3BrClF.C5H10BrF2O3P/c1-13(2)14(3,4)22-15(21-13)9-5-6-10(16)11(8(9)7-19)20-12(17)18;10-6-2-1-5-4(3-14-9(5)13)7(6)15-8(11)12;9-5-1-2-6(10)7(4(5)3-13)14-8(11)12;8-5-1-2-6(9)7(10)4(5)3-11;8-5-1-2-6(9)7(11)4(5)3-10;7-4-1-2-5(8)6(9)3-4;1-3-10-12(9,11-4-2)5(6,7)8/h5-7,12H,1-4H3;1-2,8,13H,3H2;1-3,8H;1-3H;1-3,11H;1-3H;3-4H2,1-2H3
InChIKeyITPGFEICSWIYTF-UHFFFAOYSA-N
MW1801.77 g/mol
LogP19.84
Rot. Bonds16

About 6-bromo-3-chloro-2-(difluoromethoxy)benzaldehyde;6-bromo-3-chloro-2-fluorobenzaldehyde;4-bromo-1-chloro-2-fluorobenzene;6-bromo-3-chloro-2-hydroxybenzaldehyde;1-[[bromo(difluoro)methyl]-ethoxyphosphoryl]oxyethane;5-chloro-4-(difluoromethoxy)-1-hydroxy-3H-2,1-benzoxaborole;3-chloro-2-(difluoromethoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

6-bromo-3-chloro-2-(difluoromethoxy)benzaldehyde;6-bromo-3-chloro-2-fluorobenzaldehyde;4-bromo-1-chloro-2-fluorobenzene;6-bromo-3-chloro-2-hydroxybenzaldehyde;1-[[bromo(difluoro)methyl]-ethoxyphosphoryl]oxyethane;5-chloro-4-(difluoromethoxy)-1-hydroxy-3H-2,1-benzoxaborole;3-chloro-2-(difluoromethoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (PubChem CID 158801974) has the molecular formula C55H46B2Br5Cl6F10O15P and a molecular weight of 1801.77 g/mol. Its IUPAC name is 6-bromo-3-chloro-2-(difluoromethoxy)benzaldehyde;6-bromo-3-chloro-2-fluorobenzaldehyde;4-bromo-1-chloro-2-fluorobenzene;6-bromo-3-chloro-2-hydroxybenzaldehyde;1-[[bromo(difluoro)methyl]-ethoxyphosphoryl]oxyethane;5-chloro-4-(difluoromethoxy)-1-hydroxy-3H-2,1-benzoxaborole;3-chloro-2-(difluoromethoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.

Molecular Properties

Compound Name6-bromo-3-chloro-2-(difluoromethoxy)benzaldehyde;6-bromo-3-chloro-2-fluorobenzaldehyde;4-bromo-1-chloro-2-fluorobenzene;6-bromo-3-chloro-2-hydroxybenzaldehyde;1-[[bromo(difluoro)methyl]-ethoxyphosphoryl]oxyethane;5-chloro-4-(difluoromethoxy)-1-hydroxy-3H-2,1-benzoxaborole;3-chloro-2-(difluoromethoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
PubChem CID158801974
Molecular FormulaC55H46B2Br5Cl6F10O15P
Molecular Weight1801.77 g/mol
Exact Mass1793.66
IUPAC Name6-bromo-3-chloro-2-(difluoromethoxy)benzaldehyde;6-bromo-3-chloro-2-fluorobenzaldehyde;4-bromo-1-chloro-2-fluorobenzene;6-bromo-3-chloro-2-hydroxybenzaldehyde;1-[[bromo(difluoro)methyl]-ethoxyphosphoryl]oxyethane;5-chloro-4-(difluoromethoxy)-1-hydroxy-3H-2,1-benzoxaborole;3-chloro-2-(difluoromethoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCC1(C)OB(c2ccc(Cl)c(OC(F)F)c2C=O)OC1(C)C.CCOP(=O)(OCC)C(F)(F)Br.Fc1cc(Br)ccc1Cl.O=Cc1c(Br)ccc(Cl)c1F.O=Cc1c(Br)ccc(Cl)c1O.O=Cc1c(Br)ccc(Cl)c1OC(F)F.OB1OCc2c1ccc(Cl)c2OC(F)F
InChIInChI=1S/C14H16BClF2O4.C8H6BClF2O3.C8H4BrClF2O2.C7H3BrClFO.C7H4BrClO2.C6H3BrClF.C5H10BrF2O3P/c1-13(2)14(3,4)22-15(21-13)9-5-6-10(16)11(8(9)7-19)20-12(17)18;10-6-2-1-5-4(3-14-9(5)13)7(6)15-8(11)12;9-5-1-2-6(10)7(4(5)3-13)14-8(11)12;8-5-1-2-6(9)7(10)4(5)3-11;8-5-1-2-6(9)7(11)4(5)3-10;7-4-1-2-5(8)6(9)3-4;1-3-10-12(9,11-4-2)5(6,7)8/h5-7,12H,1-4H3;1-2,8,13H,3H2;1-3,8H;1-3H;1-3,11H;1-3H;3-4H2,1-2H3
InChIKeyITPGFEICSWIYTF-UHFFFAOYSA-N
XLogP19.84
TPSA199.65 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001801.77
LogP ≤ 519.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 6-bromo-3-chloro-2-(difluoromethoxy)benzaldehyde;6-bromo-3-chloro-2-fluorobenzaldehyde;4-bromo-1-chloro-2-fluorobenzene;6-bromo-3-chloro-2-hydroxybenzaldehyde;1-[[bromo(difluoro)methyl]-ethoxyphosphoryl]oxyethane;5-chloro-4-(difluoromethoxy)-1-hydroxy-3H-2,1-benzoxaborole;3-chloro-2-(difluoromethoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-chloro-2-(difluoromethoxy)benzaldehyde;6-bromo-3-chloro-2-fluorobenzaldehyde;4-bromo-1-chloro-2-fluorobenzene;6-bromo-3-chloro-2-hydroxybenzaldehyde;1-[[bromo(difluoro)methyl]-ethoxyphosphoryl]oxyethane;5-chloro-4-(difluoromethoxy)-1-hydroxy-3H-2,1-benzoxaborole;3-chloro-2-(difluoromethoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The IUPAC name of 6-bromo-3-chloro-2-(difluoromethoxy)benzaldehyde;6-bromo-3-chloro-2-fluorobenzaldehyde;4-bromo-1-chloro-2-fluorobenzene;6-bromo-3-chloro-2-hydroxybenzaldehyde;1-[[bromo(difluoro)methyl]-ethoxyphosphoryl]oxyethane;5-chloro-4-(difluoromethoxy)-1-hydroxy-3H-2,1-benzoxaborole;3-chloro-2-(difluoromethoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (CID 158801974) is 6-bromo-3-chloro-2-(difluoromethoxy)benzaldehyde;6-bromo-3-chloro-2-fluorobenzaldehyde;4-bromo-1-chloro-2-fluorobenzene;6-bromo-3-chloro-2-hydroxybenzaldehyde;1-[[bromo(difluoro)methyl]-ethoxyphosphoryl]oxyethane;5-chloro-4-(difluoromethoxy)-1-hydroxy-3H-2,1-benzoxaborole;3-chloro-2-(difluoromethoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.
What is the SMILES notation for 6-bromo-3-chloro-2-(difluoromethoxy)benzaldehyde;6-bromo-3-chloro-2-fluorobenzaldehyde;4-bromo-1-chloro-2-fluorobenzene;6-bromo-3-chloro-2-hydroxybenzaldehyde;1-[[bromo(difluoro)methyl]-ethoxyphosphoryl]oxyethane;5-chloro-4-(difluoromethoxy)-1-hydroxy-3H-2,1-benzoxaborole;3-chloro-2-(difluoromethoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The canonical SMILES for 6-bromo-3-chloro-2-(difluoromethoxy)benzaldehyde;6-bromo-3-chloro-2-fluorobenzaldehyde;4-bromo-1-chloro-2-fluorobenzene;6-bromo-3-chloro-2-hydroxybenzaldehyde;1-[[bromo(difluoro)methyl]-ethoxyphosphoryl]oxyethane;5-chloro-4-(difluoromethoxy)-1-hydroxy-3H-2,1-benzoxaborole;3-chloro-2-(difluoromethoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is CC1(C)OB(c2ccc(Cl)c(OC(F)F)c2C=O)OC1(C)C.CCOP(=O)(OCC)C(F)(F)Br.Fc1cc(Br)ccc1Cl.O=Cc1c(Br)ccc(Cl)c1F.O=Cc1c(Br)ccc(Cl)c1O.O=Cc1c(Br)ccc(Cl)c1OC(F)F.OB1OCc2c1ccc(Cl)c2OC(F)F.
What is the InChIKey of 6-bromo-3-chloro-2-(difluoromethoxy)benzaldehyde;6-bromo-3-chloro-2-fluorobenzaldehyde;4-bromo-1-chloro-2-fluorobenzene;6-bromo-3-chloro-2-hydroxybenzaldehyde;1-[[bromo(difluoro)methyl]-ethoxyphosphoryl]oxyethane;5-chloro-4-(difluoromethoxy)-1-hydroxy-3H-2,1-benzoxaborole;3-chloro-2-(difluoromethoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The InChIKey is ITPGFEICSWIYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BClF2O4.C8H6BClF2O3.C8H4BrClF2O2.C7H3BrClFO.C7H4BrClO2.C6H3BrClF.C5H10BrF2O3P/c1-13(2)14(3,4)22-15(21-13)9-5-6-10(16)11(8(9)7-19)20-12(17)18;10-6-2-1-5-4(3-14-9(5)13)7(6)15-8(11)12;9-5-1-2-6(10)7(4(5)3-13)14-8(11)12;8-5-1-2-6(9)7(10)4(5)3-11;8-5-1-2-6(9)7(11)4(5)3-10;7-4-1-2-5(8)6(9)3-4;1-3-10-12(9,11-4-2)5(6,7)8/h5-7,12H,1-4H3;1-2,8,13H,3H2;1-3,8H;1-3H;1-3,11H;1-3H;3-4H2,1-2H3.
What are the key properties of 6-bromo-3-chloro-2-(difluoromethoxy)benzaldehyde;6-bromo-3-chloro-2-fluorobenzaldehyde;4-bromo-1-chloro-2-fluorobenzene;6-bromo-3-chloro-2-hydroxybenzaldehyde;1-[[bromo(difluoro)methyl]-ethoxyphosphoryl]oxyethane;5-chloro-4-(difluoromethoxy)-1-hydroxy-3H-2,1-benzoxaborole;3-chloro-2-(difluoromethoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
6-bromo-3-chloro-2-(difluoromethoxy)benzaldehyde;6-bromo-3-chloro-2-fluorobenzaldehyde;4-bromo-1-chloro-2-fluorobenzene;6-bromo-3-chloro-2-hydroxybenzaldehyde;1-[[bromo(difluoro)methyl]-ethoxyphosphoryl]oxyethane;5-chloro-4-(difluoromethoxy)-1-hydroxy-3H-2,1-benzoxaborole;3-chloro-2-(difluoromethoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde has a molecular weight of 1801.77 g/mol, XLogP of 19.84, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-chloro-2-(difluoromethoxy)benzaldehyde;6-bromo-3-chloro-2-fluorobenzaldehyde;4-bromo-1-chloro-2-fluorobenzene;6-bromo-3-chloro-2-hydroxybenzaldehyde;1-[[bromo(difluoro)methyl]-ethoxyphosphoryl]oxyethane;5-chloro-4-(difluoromethoxy)-1-hydroxy-3H-2,1-benzoxaborole;3-chloro-2-(difluoromethoxy)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is sourced from PubChem (CID 158801974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).