4-bromo-2-fluorobenzoic acid;tert-butyl 4-bromo-2-fluorobenzoate;tert-butyl 4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-fluorobenzoate;deuterioethane;deuterio(fluoro)methane;4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-fluorobenzoic acid;3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;N'-hydroxy-4,7-dimethyl-1-benzofuran-2-carboximidamide;methane;hydrochloride

C89H97Br2ClF6N6O18 — CID 172951304

IUPAC4-bromo-2-fluorobenzoic acid;tert-butyl 4-bromo-2-fluorobenzoate;tert-butyl 4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-fluorobenzoate;deuterioethane;deuterio(fluoro)methane;4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-fluorobenzoic acid;3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;N'-hydroxy-4,7-dimethyl-1-benzofuran-2-carboximidamide;methane;hydrochloride
SMILESC.C.C.CC(C)(C)OC(=O)c1ccc(Br)cc1F.CC(C)(C)OC(=O)c1ccc(C(=O)O)cc1F.Cc1ccc(C)c2oc(-c3noc(-c4ccc(C(=O)O)c(F)c4)n3)cc12.Cc1ccc(C)c2oc(-c3noc(-c4ccc(C(=O)OC(C)(C)C)c(F)c4)n3)cc12.Cc1ccc(C)c2oc(/C(N)=N\O)cc12.Cl.O=C(O)c1ccc(Br)cc1F.[2H]CC.[2H]CF
InChIInChI=1S/C23H21FN2O4.C19H13FN2O4.C12H13FO4.C11H12BrFO2.C11H12N2O2.C7H4BrFO2.C2H6.CH3F.3CH4.ClH/c1-12-6-7-13(2)19-16(12)11-18(28-19)20-25-21(30-26-20)14-8-9-15(17(24)10-14)22(27)29-23(3,4)5;1-9-3-4-10(2)16-13(9)8-15(25-16)17-21-18(26-22-17)11-5-6-12(19(23)24)14(20)7-11;1-12(2,3)17-11(16)8-5-4-7(10(14)15)6-9(8)13;1-11(2,3)15-10(14)8-5-4-7(12)6-9(8)13;1-6-3-4-7(2)10-8(6)5-9(15-10)11(12)13-14;8-4-1-2-5(7(10)11)6(9)3-4;2*1-2;;;;/h6-11H,1-5H3;3-8H,1-2H3,(H,23,24);4-6H,1-3H3,(H,14,15);4-6H,1-3H3;3-5,14H,1-2H3,(H2,12,13);1-3H,(H,10,11);1-2H3;1H3;3*1H4;1H/i;;;;;;2*1D;;;;
InChIKeyOACDYXLALHJKSO-NHZPPYQGSA-N
MW1850.04 g/mol
LogP24.86
Rot. Bonds11

About 4-bromo-2-fluorobenzoic acid;tert-butyl 4-bromo-2-fluorobenzoate;tert-butyl 4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-fluorobenzoate;deuterioethane;deuterio(fluoro)methane;4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-fluorobenzoic acid;3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;N'-hydroxy-4,7-dimethyl-1-benzofuran-2-carboximidamide;methane;hydrochloride

4-bromo-2-fluorobenzoic acid;tert-butyl 4-bromo-2-fluorobenzoate;tert-butyl 4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-fluorobenzoate;deuterioethane;deuterio(fluoro)methane;4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-fluorobenzoic acid;3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;N'-hydroxy-4,7-dimethyl-1-benzofuran-2-carboximidamide;methane;hydrochloride (PubChem CID 172951304) has the molecular formula C89H97Br2ClF6N6O18 and a molecular weight of 1850.04 g/mol. Its IUPAC name is 4-bromo-2-fluorobenzoic acid;tert-butyl 4-bromo-2-fluorobenzoate;tert-butyl 4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-fluorobenzoate;deuterioethane;deuterio(fluoro)methane;4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-fluorobenzoic acid;3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;N'-hydroxy-4,7-dimethyl-1-benzofuran-2-carboximidamide;methane;hydrochloride.

Molecular Properties

Compound Name4-bromo-2-fluorobenzoic acid;tert-butyl 4-bromo-2-fluorobenzoate;tert-butyl 4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-fluorobenzoate;deuterioethane;deuterio(fluoro)methane;4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-fluorobenzoic acid;3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;N'-hydroxy-4,7-dimethyl-1-benzofuran-2-carboximidamide;methane;hydrochloride
PubChem CID172951304
Molecular FormulaC89H97Br2ClF6N6O18
Molecular Weight1850.04 g/mol
Exact Mass1846.49
IUPAC Name4-bromo-2-fluorobenzoic acid;tert-butyl 4-bromo-2-fluorobenzoate;tert-butyl 4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-fluorobenzoate;deuterioethane;deuterio(fluoro)methane;4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-fluorobenzoic acid;3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;N'-hydroxy-4,7-dimethyl-1-benzofuran-2-carboximidamide;methane;hydrochloride
SMILESC.C.C.CC(C)(C)OC(=O)c1ccc(Br)cc1F.CC(C)(C)OC(=O)c1ccc(C(=O)O)cc1F.Cc1ccc(C)c2oc(-c3noc(-c4ccc(C(=O)O)c(F)c4)n3)cc12.Cc1ccc(C)c2oc(-c3noc(-c4ccc(C(=O)OC(C)(C)C)c(F)c4)n3)cc12.Cc1ccc(C)c2oc(/C(N)=N\O)cc12.Cl.O=C(O)c1ccc(Br)cc1F.[2H]CC.[2H]CF
InChIInChI=1S/C23H21FN2O4.C19H13FN2O4.C12H13FO4.C11H12BrFO2.C11H12N2O2.C7H4BrFO2.C2H6.CH3F.3CH4.ClH/c1-12-6-7-13(2)19-16(12)11-18(28-19)20-25-21(30-26-20)14-8-9-15(17(24)10-14)22(27)29-23(3,4)5;1-9-3-4-10(2)16-13(9)8-15(25-16)17-21-18(26-22-17)11-5-6-12(19(23)24)14(20)7-11;1-12(2,3)17-11(16)8-5-4-7(10(14)15)6-9(8)13;1-11(2,3)15-10(14)8-5-4-7(12)6-9(8)13;1-6-3-4-7(2)10-8(6)5-9(15-10)11(12)13-14;8-4-1-2-5(7(10)11)6(9)3-4;2*1-2;;;;/h6-11H,1-5H3;3-8H,1-2H3,(H,23,24);4-6H,1-3H3,(H,14,15);4-6H,1-3H3;3-5,14H,1-2H3,(H2,12,13);1-3H,(H,10,11);1-2H3;1H3;3*1H4;1H/i;;;;;;2*1D;;;;
InChIKeyOACDYXLALHJKSO-NHZPPYQGSA-N
XLogP24.86
TPSA366.67 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001850.04
LogP ≤ 524.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-bromo-2-fluorobenzoic acid;tert-butyl 4-bromo-2-fluorobenzoate;tert-butyl 4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-fluorobenzoate;deuterioethane;deuterio(fluoro)methane;4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-fluorobenzoic acid;3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;N'-hydroxy-4,7-dimethyl-1-benzofuran-2-carboximidamide;methane;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluorobenzoic acid;tert-butyl 4-bromo-2-fluorobenzoate;tert-butyl 4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-fluorobenzoate;deuterioethane;deuterio(fluoro)methane;4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-fluorobenzoic acid;3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;N'-hydroxy-4,7-dimethyl-1-benzofuran-2-carboximidamide;methane;hydrochloride?
The IUPAC name of 4-bromo-2-fluorobenzoic acid;tert-butyl 4-bromo-2-fluorobenzoate;tert-butyl 4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-fluorobenzoate;deuterioethane;deuterio(fluoro)methane;4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-fluorobenzoic acid;3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;N'-hydroxy-4,7-dimethyl-1-benzofuran-2-carboximidamide;methane;hydrochloride (CID 172951304) is 4-bromo-2-fluorobenzoic acid;tert-butyl 4-bromo-2-fluorobenzoate;tert-butyl 4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-fluorobenzoate;deuterioethane;deuterio(fluoro)methane;4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-fluorobenzoic acid;3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;N'-hydroxy-4,7-dimethyl-1-benzofuran-2-carboximidamide;methane;hydrochloride.
What is the SMILES notation for 4-bromo-2-fluorobenzoic acid;tert-butyl 4-bromo-2-fluorobenzoate;tert-butyl 4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-fluorobenzoate;deuterioethane;deuterio(fluoro)methane;4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-fluorobenzoic acid;3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;N'-hydroxy-4,7-dimethyl-1-benzofuran-2-carboximidamide;methane;hydrochloride?
The canonical SMILES for 4-bromo-2-fluorobenzoic acid;tert-butyl 4-bromo-2-fluorobenzoate;tert-butyl 4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-fluorobenzoate;deuterioethane;deuterio(fluoro)methane;4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-fluorobenzoic acid;3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;N'-hydroxy-4,7-dimethyl-1-benzofuran-2-carboximidamide;methane;hydrochloride is C.C.C.CC(C)(C)OC(=O)c1ccc(Br)cc1F.CC(C)(C)OC(=O)c1ccc(C(=O)O)cc1F.Cc1ccc(C)c2oc(-c3noc(-c4ccc(C(=O)O)c(F)c4)n3)cc12.Cc1ccc(C)c2oc(-c3noc(-c4ccc(C(=O)OC(C)(C)C)c(F)c4)n3)cc12.Cc1ccc(C)c2oc(/C(N)=N\O)cc12.Cl.O=C(O)c1ccc(Br)cc1F.[2H]CC.[2H]CF.
What is the InChIKey of 4-bromo-2-fluorobenzoic acid;tert-butyl 4-bromo-2-fluorobenzoate;tert-butyl 4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-fluorobenzoate;deuterioethane;deuterio(fluoro)methane;4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-fluorobenzoic acid;3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;N'-hydroxy-4,7-dimethyl-1-benzofuran-2-carboximidamide;methane;hydrochloride?
The InChIKey is OACDYXLALHJKSO-NHZPPYQGSA-N. The full InChI is InChI=1S/C23H21FN2O4.C19H13FN2O4.C12H13FO4.C11H12BrFO2.C11H12N2O2.C7H4BrFO2.C2H6.CH3F.3CH4.ClH/c1-12-6-7-13(2)19-16(12)11-18(28-19)20-25-21(30-26-20)14-8-9-15(17(24)10-14)22(27)29-23(3,4)5;1-9-3-4-10(2)16-13(9)8-15(25-16)17-21-18(26-22-17)11-5-6-12(19(23)24)14(20)7-11;1-12(2,3)17-11(16)8-5-4-7(10(14)15)6-9(8)13;1-11(2,3)15-10(14)8-5-4-7(12)6-9(8)13;1-6-3-4-7(2)10-8(6)5-9(15-10)11(12)13-14;8-4-1-2-5(7(10)11)6(9)3-4;2*1-2;;;;/h6-11H,1-5H3;3-8H,1-2H3,(H,23,24);4-6H,1-3H3,(H,14,15);4-6H,1-3H3;3-5,14H,1-2H3,(H2,12,13);1-3H,(H,10,11);1-2H3;1H3;3*1H4;1H/i;;;;;;2*1D;;;;.
What are the key properties of 4-bromo-2-fluorobenzoic acid;tert-butyl 4-bromo-2-fluorobenzoate;tert-butyl 4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-fluorobenzoate;deuterioethane;deuterio(fluoro)methane;4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-fluorobenzoic acid;3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;N'-hydroxy-4,7-dimethyl-1-benzofuran-2-carboximidamide;methane;hydrochloride?
4-bromo-2-fluorobenzoic acid;tert-butyl 4-bromo-2-fluorobenzoate;tert-butyl 4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-fluorobenzoate;deuterioethane;deuterio(fluoro)methane;4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-fluorobenzoic acid;3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;N'-hydroxy-4,7-dimethyl-1-benzofuran-2-carboximidamide;methane;hydrochloride has a molecular weight of 1850.04 g/mol, XLogP of 24.86, 11 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluorobenzoic acid;tert-butyl 4-bromo-2-fluorobenzoate;tert-butyl 4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-fluorobenzoate;deuterioethane;deuterio(fluoro)methane;4-[3-(4,7-dimethyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-5-yl]-2-fluorobenzoic acid;3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid;N'-hydroxy-4,7-dimethyl-1-benzofuran-2-carboximidamide;methane;hydrochloride is sourced from PubChem (CID 172951304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).