(2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)-1-hydroxypyridin-1-ium-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methane

C58H54BCl2F8N4O11+ — CID 157064540

IUPAC(2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)-1-hydroxypyridin-1-ium-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methane
SMILESC.C.CCOC(=O)c1ccc(Cl)nc1-c1ccc(F)cc1F.CCOC(=O)c1ccc[n+](O)c1-c1ccc(F)cc1F.CCOC(=O)c1cccnc1-c1ccc(F)cc1F.CCOC(=O)c1cccnc1Cl.OB(O)c1ccc(F)cc1F
InChIInChI=1S/C14H10ClF2NO2.C14H12F2NO3.C14H11F2NO2.C8H8ClNO2.C6H5BF2O2.2CH4/c1-2-20-14(19)10-5-6-12(15)18-13(10)9-4-3-8(16)7-11(9)17;1-2-20-14(18)11-4-3-7-17(19)13(11)10-6-5-9(15)8-12(10)16;1-2-19-14(18)11-4-3-7-17-13(11)10-6-5-9(15)8-12(10)16;1-2-12-8(11)6-4-3-5-10-7(6)9;8-4-1-2-5(7(10)11)6(9)3-4;;/h3-7H,2H2,1H3;3-8,19H,2H2,1H3;3-8H,2H2,1H3;3-5H,2H2,1H3;1-3,10-11H;2*1H4/q;+1;;;;;
InChIKeyXYQPJTFEMJBUOE-UHFFFAOYSA-N
MW1216.79 g/mol
LogP12.22
Rot. Bonds12

About (2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)-1-hydroxypyridin-1-ium-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methane

(2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)-1-hydroxypyridin-1-ium-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methane (PubChem CID 157064540) has the molecular formula C58H54BCl2F8N4O11+ and a molecular weight of 1216.79 g/mol. Its IUPAC name is (2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)-1-hydroxypyridin-1-ium-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methane.

Molecular Properties

Compound Name(2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)-1-hydroxypyridin-1-ium-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methane
PubChem CID157064540
Molecular FormulaC58H54BCl2F8N4O11+
Molecular Weight1216.79 g/mol
Exact Mass1215.31
IUPAC Name(2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)-1-hydroxypyridin-1-ium-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methane
SMILESC.C.CCOC(=O)c1ccc(Cl)nc1-c1ccc(F)cc1F.CCOC(=O)c1ccc[n+](O)c1-c1ccc(F)cc1F.CCOC(=O)c1cccnc1-c1ccc(F)cc1F.CCOC(=O)c1cccnc1Cl.OB(O)c1ccc(F)cc1F
InChIInChI=1S/C14H10ClF2NO2.C14H12F2NO3.C14H11F2NO2.C8H8ClNO2.C6H5BF2O2.2CH4/c1-2-20-14(19)10-5-6-12(15)18-13(10)9-4-3-8(16)7-11(9)17;1-2-20-14(18)11-4-3-7-17(19)13(11)10-6-5-9(15)8-12(10)16;1-2-19-14(18)11-4-3-7-17-13(11)10-6-5-9(15)8-12(10)16;1-2-12-8(11)6-4-3-5-10-7(6)9;8-4-1-2-5(7(10)11)6(9)3-4;;/h3-7H,2H2,1H3;3-8,19H,2H2,1H3;3-8H,2H2,1H3;3-5H,2H2,1H3;1-3,10-11H;2*1H4/q;+1;;;;;
InChIKeyXYQPJTFEMJBUOE-UHFFFAOYSA-N
XLogP12.22
TPSA208.44 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001216.79
LogP ≤ 512.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)-1-hydroxypyridin-1-ium-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methane with MolForge

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Related Compounds

6-Chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
CID 157621405
Methyl 4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4-cyano-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate
CID 157922786
Methyl 4-chloro-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate
CID 158032357
Ethyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 159227653
2-Chloro-6-methylpyridine-3-carboxylic acid;ethane;methyl 2-chloro-6-methylpyridine-3-carboxylate;methyl 6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid;[4-(trifluoromethyl)phenyl]boronic acid
CID 159638477
Magnesium;carbanide;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-(4-fluorophenyl)-1-[3-[4-[3-(2-hydroxypropan-2-yl)-5-methyl-2-pyridinyl]phenyl]oxetan-3-yl]ethanone;2-(4-fluorophenyl)-1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanone;methyl 2-chloro-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[4-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]phenyl]-5-methylpyridine-3-carboxylate;bromide
CID 159982961
Magnesium;carbanide;2-chloro-5-(trifluoromethyl)pyridine-3-carboxylic acid;2-(4-fluorophenyl)-1-[3-[4-[3-(2-hydroxypropan-2-yl)-5-methyl-2-pyridinyl]phenyl]oxetan-3-yl]ethanone;2-(4-fluorophenyl)-1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanone;methane;methyl 2-chloro-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[4-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]phenyl]-5-methylpyridine-3-carboxylate;bromide
CID 161267149
6-Chloro-4-iodopyridine-3-carboxylic acid;6-chloro-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 161308800
2-(6-Chloro-3-pyridinyl)-3-(dimethylamino)prop-1-en-1-one;ethyl 6-(6-chloro-3-pyridinyl)-2-methylpyridine-3-carboxylate
CID 87718683
4-Chloro-2-(5-chloro-2-fluorophenyl)-5-ethenylpyridine;1-[4-chloro-6-(5-chloro-2-fluorophenyl)-3-pyridinyl]ethanol;(5-chloro-2-fluorophenyl)boronic acid;4,6-dichloropyridine-3-carbaldehyde;1-(4,6-dichloro-3-pyridinyl)ethanol;(4,6-dichloro-3-pyridinyl)methanol;methyl 4,6-dichloropyridine-3-carboxylate
CID 157126713
Sodium;5-[(3-chloroquinolin-6-yl)methyl]pyridine-3-carboxylic acid;ethyl 5-[(3-chloroquinolin-6-yl)methyl]pyridine-3-carboxylate;hydroxide
CID 157206630
ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;ethyl 6-methyl-4-(methylamino)pyridine-3-carboxylate;methylboronic acid;N,2,5-trimethylpyridin-4-amine
CID 157345786

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)-1-hydroxypyridin-1-ium-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methane?
The IUPAC name of (2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)-1-hydroxypyridin-1-ium-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methane (CID 157064540) is (2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)-1-hydroxypyridin-1-ium-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methane.
What is the SMILES notation for (2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)-1-hydroxypyridin-1-ium-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methane?
The canonical SMILES for (2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)-1-hydroxypyridin-1-ium-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methane is C.C.CCOC(=O)c1ccc(Cl)nc1-c1ccc(F)cc1F.CCOC(=O)c1ccc[n+](O)c1-c1ccc(F)cc1F.CCOC(=O)c1cccnc1-c1ccc(F)cc1F.CCOC(=O)c1cccnc1Cl.OB(O)c1ccc(F)cc1F.
What is the InChIKey of (2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)-1-hydroxypyridin-1-ium-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methane?
The InChIKey is XYQPJTFEMJBUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF2NO2.C14H12F2NO3.C14H11F2NO2.C8H8ClNO2.C6H5BF2O2.2CH4/c1-2-20-14(19)10-5-6-12(15)18-13(10)9-4-3-8(16)7-11(9)17;1-2-20-14(18)11-4-3-7-17(19)13(11)10-6-5-9(15)8-12(10)16;1-2-19-14(18)11-4-3-7-17-13(11)10-6-5-9(15)8-12(10)16;1-2-12-8(11)6-4-3-5-10-7(6)9;8-4-1-2-5(7(10)11)6(9)3-4;;/h3-7H,2H2,1H3;3-8,19H,2H2,1H3;3-8H,2H2,1H3;3-5H,2H2,1H3;1-3,10-11H;2*1H4/q;+1;;;;;.
What are the key properties of (2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)-1-hydroxypyridin-1-ium-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methane?
(2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)-1-hydroxypyridin-1-ium-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methane has a molecular weight of 1216.79 g/mol, XLogP of 12.22, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)boronic acid;ethyl 6-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate;ethyl 2-chloropyridine-3-carboxylate;ethyl 2-(2,4-difluorophenyl)-1-hydroxypyridin-1-ium-3-carboxylate;ethyl 2-(2,4-difluorophenyl)pyridine-3-carboxylate;methane is sourced from PubChem (CID 157064540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).