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

C53H48BCl2F9N4O10 — CID 159638477

IUPAC2-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
SMILESCC.COC(=O)c1ccc(C)nc1-c1ccc(C(F)(F)F)cc1.COC(=O)c1ccc(C)nc1Cl.Cc1ccc(C(=O)O)c(-c2ccc(C(F)(F)F)cc2)n1.Cc1ccc(C(=O)O)c(Cl)n1.OB(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H12F3NO2.C14H10F3NO2.C8H8ClNO2.C7H6BF3O2.C7H6ClNO2.C2H6/c1-9-3-8-12(14(20)21-2)13(19-9)10-4-6-11(7-5-10)15(16,17)18;1-8-2-7-11(13(19)20)12(18-8)9-3-5-10(6-4-9)14(15,16)17;1-5-3-4-6(7(9)10-5)8(11)12-2;9-7(10,11)5-1-3-6(4-2-5)8(12)13;1-4-2-3-5(7(10)11)6(8)9-4;1-2/h3-8H,1-2H3;2-7H,1H3,(H,19,20);3-4H,1-2H3;1-4,12-13H;2-3H,1H3,(H,10,11);1-2H3
InChIKeyMQARSWIUNYHLIK-UHFFFAOYSA-N
MW1153.68 g/mol
LogP12.62
Rot. Bonds7

About 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

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 (PubChem CID 159638477) has the molecular formula C53H48BCl2F9N4O10 and a molecular weight of 1153.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID159638477
Molecular FormulaC53H48BCl2F9N4O10
Molecular Weight1153.68 g/mol
Exact Mass1152.27
IUPAC Name2-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
SMILESCC.COC(=O)c1ccc(C)nc1-c1ccc(C(F)(F)F)cc1.COC(=O)c1ccc(C)nc1Cl.Cc1ccc(C(=O)O)c(-c2ccc(C(F)(F)F)cc2)n1.Cc1ccc(C(=O)O)c(Cl)n1.OB(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H12F3NO2.C14H10F3NO2.C8H8ClNO2.C7H6BF3O2.C7H6ClNO2.C2H6/c1-9-3-8-12(14(20)21-2)13(19-9)10-4-6-11(7-5-10)15(16,17)18;1-8-2-7-11(13(19)20)12(18-8)9-3-5-10(6-4-9)14(15,16)17;1-5-3-4-6(7(9)10-5)8(11)12-2;9-7(10,11)5-1-3-6(4-2-5)8(12)13;1-4-2-3-5(7(10)11)6(8)9-4;1-2/h3-8H,1-2H3;2-7H,1H3,(H,19,20);3-4H,1-2H3;1-4,12-13H;2-3H,1H3,(H,10,11);1-2H3
InChIKeyMQARSWIUNYHLIK-UHFFFAOYSA-N
XLogP12.62
TPSA219.22 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001153.68
LogP ≤ 512.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-(Chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 87801731
Methyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 87801902
Ethyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 87818305
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 6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate;6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 159322289
2,6-Bis(trifluoromethyl)pyridine-3-carboxylic acid;2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 2,6-bis(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2,6-bis(trifluoromethyl)pyridine-3-carboxylate;methyl 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 160266169
lithium;2-chloro-6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]pyridine-3-carboxylic acid;methyl 2-chloro-6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]pyridine-3-carboxylate;hydroxide
CID 160326081
4-Chloro-2-methylpyridine;3-(4-chloro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(4-chloro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate;methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate
CID 167635965
2,6-Bis(trifluoromethyl)pyridine-3-carboxylic acid;2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid;ethyl 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-(chloromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 173164176
2-Chloro-5-[6-(2,2-difluoroethyl)pyridin-2-yl]benzoic acid;methyl 2-chloro-5-[6-(2,2-difluoroethyl)pyridin-2-yl]benzoate
CID 159445971
2-Chloro-5-[6-(1,1-difluoroethyl)pyridin-2-yl]benzoic acid;methyl 2-chloro-5-[6-(1,1-difluoroethyl)pyridin-2-yl]benzoate
CID 160009103
Ethyl 2-chloro-6-phenylpyridine-3-carboxylate;ethyl 2,6-diphenylpyridine-3-carboxylate
CID 87625034

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.COC(=O)c1ccc(C)nc1-c1ccc(C(F)(F)F)cc1.COC(=O)c1ccc(C)nc1Cl.Cc1ccc(C(=O)O)c(-c2ccc(C(F)(F)F)cc2)n1.Cc1ccc(C(=O)O)c(Cl)n1.OB(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is MQARSWIUNYHLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2.C14H10F3NO2.C8H8ClNO2.C7H6BF3O2.C7H6ClNO2.C2H6/c1-9-3-8-12(14(20)21-2)13(19-9)10-4-6-11(7-5-10)15(16,17)18;1-8-2-7-11(13(19)20)12(18-8)9-3-5-10(6-4-9)14(15,16)17;1-5-3-4-6(7(9)10-5)8(11)12-2;9-7(10,11)5-1-3-6(4-2-5)8(12)13;1-4-2-3-5(7(10)11)6(8)9-4;1-2/h3-8H,1-2H3;2-7H,1H3,(H,19,20);3-4H,1-2H3;1-4,12-13H;2-3H,1H3,(H,10,11);1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1153.68 g/mol, XLogP of 12.62, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159638477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).