3-bromo-4-(difluoromethoxy)benzaldehyde;3-bromo-4-hydroxybenzaldehyde;carbanide;(3-chlorophenyl)boronic acid;3-(3-chlorophenyl)-4-(difluoromethoxy)benzaldehyde;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl methyl carbonate;methane;methyl carbonochloridate;methyl 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate

C103H93B2Br2Cl6F10N2O23- — CID 159765310

IUPAC3-bromo-4-(difluoromethoxy)benzaldehyde;3-bromo-4-hydroxybenzaldehyde;carbanide;(3-chlorophenyl)boronic acid;3-(3-chlorophenyl)-4-(difluoromethoxy)benzaldehyde;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl methyl carbonate;methane;methyl carbonochloridate;methyl 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
SMILESC.COC(=O)Cl.COC(=O)OCc1ccc(OC(F)F)c(-c2cccc(Cl)c2)c1.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.COC(=O)c1ccc(Cc2ccc(OC(F)F)c(-c3cccc(Cl)c3)c2)cn1.O=Cc1ccc(O)c(Br)c1.O=Cc1ccc(OC(F)F)c(-c2cccc(Cl)c2)c1.O=Cc1ccc(OC(F)F)c(Br)c1.OB(O)c1cccc(Cl)c1.OCc1ccc(OC(F)F)c(-c2cccc(Cl)c2)c1.[CH3-]
InChIInChI=1S/C21H16ClF2NO3.C16H13ClF2O4.C14H11ClF2O2.C14H9ClF2O2.C13H18BNO4.C8H5BrF2O2.C7H5BrO2.C6H6BClO2.C2H3ClO2.CH4.CH3/c1-27-20(26)18-7-5-14(12-25-18)9-13-6-8-19(28-21(23)24)17(10-13)15-3-2-4-16(22)11-15;1-21-16(20)22-9-10-5-6-14(23-15(18)19)13(7-10)11-3-2-4-12(17)8-11;2*15-11-3-1-2-10(7-11)12-6-9(8-18)4-5-13(12)19-14(16)17;1-12(2)13(3,4)19-14(18-12)9-6-7-10(15-8-9)11(16)17-5;9-6-3-5(4-12)1-2-7(6)13-8(10)11;8-6-3-5(4-9)1-2-7(6)10;8-6-3-1-2-5(4-6)7(9)10;1-5-2(3)4;;/h2-8,10-12,21H,9H2,1H3;2-8,15H,9H2,1H3;1-7,14,18H,8H2;1-8,14H;6-8H,1-5H3;1-4,8H;1-4,10H;1-4,9-10H;1H3;1H4;1H3/q;;;;;;;;;;-1
InChIKeyNFKOSDUEHYMRBF-UHFFFAOYSA-N
MW2311.00 g/mol
LogP26.89
Rot. Bonds26

About 3-bromo-4-(difluoromethoxy)benzaldehyde;3-bromo-4-hydroxybenzaldehyde;carbanide;(3-chlorophenyl)boronic acid;3-(3-chlorophenyl)-4-(difluoromethoxy)benzaldehyde;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl methyl carbonate;methane;methyl carbonochloridate;methyl 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate

3-bromo-4-(difluoromethoxy)benzaldehyde;3-bromo-4-hydroxybenzaldehyde;carbanide;(3-chlorophenyl)boronic acid;3-(3-chlorophenyl)-4-(difluoromethoxy)benzaldehyde;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl methyl carbonate;methane;methyl carbonochloridate;methyl 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate (PubChem CID 159765310) has the molecular formula C103H93B2Br2Cl6F10N2O23- and a molecular weight of 2311.00 g/mol. Its IUPAC name is 3-bromo-4-(difluoromethoxy)benzaldehyde;3-bromo-4-hydroxybenzaldehyde;carbanide;(3-chlorophenyl)boronic acid;3-(3-chlorophenyl)-4-(difluoromethoxy)benzaldehyde;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl methyl carbonate;methane;methyl carbonochloridate;methyl 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Name3-bromo-4-(difluoromethoxy)benzaldehyde;3-bromo-4-hydroxybenzaldehyde;carbanide;(3-chlorophenyl)boronic acid;3-(3-chlorophenyl)-4-(difluoromethoxy)benzaldehyde;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl methyl carbonate;methane;methyl carbonochloridate;methyl 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
PubChem CID159765310
Molecular FormulaC103H93B2Br2Cl6F10N2O23-
Molecular Weight2311.00 g/mol
Exact Mass2305.27
IUPAC Name3-bromo-4-(difluoromethoxy)benzaldehyde;3-bromo-4-hydroxybenzaldehyde;carbanide;(3-chlorophenyl)boronic acid;3-(3-chlorophenyl)-4-(difluoromethoxy)benzaldehyde;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl methyl carbonate;methane;methyl carbonochloridate;methyl 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
SMILESC.COC(=O)Cl.COC(=O)OCc1ccc(OC(F)F)c(-c2cccc(Cl)c2)c1.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.COC(=O)c1ccc(Cc2ccc(OC(F)F)c(-c3cccc(Cl)c3)c2)cn1.O=Cc1ccc(O)c(Br)c1.O=Cc1ccc(OC(F)F)c(-c2cccc(Cl)c2)c1.O=Cc1ccc(OC(F)F)c(Br)c1.OB(O)c1cccc(Cl)c1.OCc1ccc(OC(F)F)c(-c2cccc(Cl)c2)c1.[CH3-]
InChIInChI=1S/C21H16ClF2NO3.C16H13ClF2O4.C14H11ClF2O2.C14H9ClF2O2.C13H18BNO4.C8H5BrF2O2.C7H5BrO2.C6H6BClO2.C2H3ClO2.CH4.CH3/c1-27-20(26)18-7-5-14(12-25-18)9-13-6-8-19(28-21(23)24)17(10-13)15-3-2-4-16(22)11-15;1-21-16(20)22-9-10-5-6-14(23-15(18)19)13(7-10)11-3-2-4-12(17)8-11;2*15-11-3-1-2-10(7-11)12-6-9(8-18)4-5-13(12)19-14(16)17;1-12(2)13(3,4)19-14(18-12)9-6-7-10(15-8-9)11(16)17-5;9-6-3-5(4-12)1-2-7(6)13-8(10)11;8-6-3-5(4-9)1-2-7(6)10;8-6-3-1-2-5(4-6)7(9)10;1-5-2(3)4;;/h2-8,10-12,21H,9H2,1H3;2-8,15H,9H2,1H3;1-7,14,18H,8H2;1-8,14H;6-8H,1-5H3;1-4,8H;1-4,10H;1-4,9-10H;1H3;1H4;1H3/q;;;;;;;;;;-1
InChIKeyNFKOSDUEHYMRBF-UHFFFAOYSA-N
XLogP26.89
TPSA336.95 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds26
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002311.00
LogP ≤ 526.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-bromo-4-(difluoromethoxy)benzaldehyde;3-bromo-4-hydroxybenzaldehyde;carbanide;(3-chlorophenyl)boronic acid;3-(3-chlorophenyl)-4-(difluoromethoxy)benzaldehyde;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl methyl carbonate;methane;methyl carbonochloridate;methyl 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(difluoromethoxy)benzaldehyde;3-bromo-4-hydroxybenzaldehyde;carbanide;(3-chlorophenyl)boronic acid;3-(3-chlorophenyl)-4-(difluoromethoxy)benzaldehyde;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl methyl carbonate;methane;methyl carbonochloridate;methyl 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?
The IUPAC name of 3-bromo-4-(difluoromethoxy)benzaldehyde;3-bromo-4-hydroxybenzaldehyde;carbanide;(3-chlorophenyl)boronic acid;3-(3-chlorophenyl)-4-(difluoromethoxy)benzaldehyde;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl methyl carbonate;methane;methyl carbonochloridate;methyl 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate (CID 159765310) is 3-bromo-4-(difluoromethoxy)benzaldehyde;3-bromo-4-hydroxybenzaldehyde;carbanide;(3-chlorophenyl)boronic acid;3-(3-chlorophenyl)-4-(difluoromethoxy)benzaldehyde;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl methyl carbonate;methane;methyl carbonochloridate;methyl 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate.
What is the SMILES notation for 3-bromo-4-(difluoromethoxy)benzaldehyde;3-bromo-4-hydroxybenzaldehyde;carbanide;(3-chlorophenyl)boronic acid;3-(3-chlorophenyl)-4-(difluoromethoxy)benzaldehyde;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl methyl carbonate;methane;methyl carbonochloridate;methyl 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?
The canonical SMILES for 3-bromo-4-(difluoromethoxy)benzaldehyde;3-bromo-4-hydroxybenzaldehyde;carbanide;(3-chlorophenyl)boronic acid;3-(3-chlorophenyl)-4-(difluoromethoxy)benzaldehyde;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl methyl carbonate;methane;methyl carbonochloridate;methyl 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate is C.COC(=O)Cl.COC(=O)OCc1ccc(OC(F)F)c(-c2cccc(Cl)c2)c1.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.COC(=O)c1ccc(Cc2ccc(OC(F)F)c(-c3cccc(Cl)c3)c2)cn1.O=Cc1ccc(O)c(Br)c1.O=Cc1ccc(OC(F)F)c(-c2cccc(Cl)c2)c1.O=Cc1ccc(OC(F)F)c(Br)c1.OB(O)c1cccc(Cl)c1.OCc1ccc(OC(F)F)c(-c2cccc(Cl)c2)c1.[CH3-].
What is the InChIKey of 3-bromo-4-(difluoromethoxy)benzaldehyde;3-bromo-4-hydroxybenzaldehyde;carbanide;(3-chlorophenyl)boronic acid;3-(3-chlorophenyl)-4-(difluoromethoxy)benzaldehyde;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl methyl carbonate;methane;methyl carbonochloridate;methyl 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?
The InChIKey is NFKOSDUEHYMRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2NO3.C16H13ClF2O4.C14H11ClF2O2.C14H9ClF2O2.C13H18BNO4.C8H5BrF2O2.C7H5BrO2.C6H6BClO2.C2H3ClO2.CH4.CH3/c1-27-20(26)18-7-5-14(12-25-18)9-13-6-8-19(28-21(23)24)17(10-13)15-3-2-4-16(22)11-15;1-21-16(20)22-9-10-5-6-14(23-15(18)19)13(7-10)11-3-2-4-12(17)8-11;2*15-11-3-1-2-10(7-11)12-6-9(8-18)4-5-13(12)19-14(16)17;1-12(2)13(3,4)19-14(18-12)9-6-7-10(15-8-9)11(16)17-5;9-6-3-5(4-12)1-2-7(6)13-8(10)11;8-6-3-5(4-9)1-2-7(6)10;8-6-3-1-2-5(4-6)7(9)10;1-5-2(3)4;;/h2-8,10-12,21H,9H2,1H3;2-8,15H,9H2,1H3;1-7,14,18H,8H2;1-8,14H;6-8H,1-5H3;1-4,8H;1-4,10H;1-4,9-10H;1H3;1H4;1H3/q;;;;;;;;;;-1.
What are the key properties of 3-bromo-4-(difluoromethoxy)benzaldehyde;3-bromo-4-hydroxybenzaldehyde;carbanide;(3-chlorophenyl)boronic acid;3-(3-chlorophenyl)-4-(difluoromethoxy)benzaldehyde;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl methyl carbonate;methane;methyl carbonochloridate;methyl 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?
3-bromo-4-(difluoromethoxy)benzaldehyde;3-bromo-4-hydroxybenzaldehyde;carbanide;(3-chlorophenyl)boronic acid;3-(3-chlorophenyl)-4-(difluoromethoxy)benzaldehyde;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl methyl carbonate;methane;methyl carbonochloridate;methyl 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate has a molecular weight of 2311.00 g/mol, XLogP of 26.89, 26 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(difluoromethoxy)benzaldehyde;3-bromo-4-hydroxybenzaldehyde;carbanide;(3-chlorophenyl)boronic acid;3-(3-chlorophenyl)-4-(difluoromethoxy)benzaldehyde;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl methyl carbonate;methane;methyl carbonochloridate;methyl 5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate is sourced from PubChem (CID 159765310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).