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

C69H58BCl3F9N3O8 — CID 167635965

About 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

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 (PubChem CID 167635965) has the molecular formula C69H58BCl3F9N3O8 and a molecular weight of 1345.39 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167635965
• Molecular Formula: C69H58BCl3F9N3O8
• Molecular Weight: 1345.39 g/mol
• Exact Mass: 1343.32
• IUPAC Name: 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
• SMILES: COC(=O)c1ccc(Cc2ccc(C(F)(F)F)cc2)c(-c2cc(Cl)ccn2)c1.COC(=O)c1ccc(Cc2ccc(C(F)(F)F)cc2)c(B2OC(C)(C)C(C)(C)O2)c1.Cc1cc(Cl)ccn1.O=C(O)c1ccc(Cc2ccc(C(F)(F)F)cc2)c(-c2cc(Cl)ccn2)c1
• InChI: InChI=1S/C22H24BF3O4.C21H15ClF3NO2.C20H13ClF3NO2.C6H6ClN/c1-20(2)21(3,4)30-23(29-20)18-13-16(19(27)28-5)9-8-15(18)12-14-6-10-17(11-7-14)22(24,25)26;1-28-20(27)15-5-4-14(18(11-15)19-12-17(22)8-9-26-19)10-13-2-6-16(7-3-13)21(23,24)25;21-16-7-8-25-18(11-16)17-10-14(19(26)27)4-3-13(17)9-12-1-5-15(6-2-12)20(22,23)24;1-5-4-6(7)2-3-8-5/h6-11,13H,12H2,1-5H3;2-9,11-12H,10H2,1H3;1-8,10-11H,9H2,(H,26,27);2-4H,1H3
• InChIKey: OMBVHIZNQCKTRM-UHFFFAOYSA-N
• XLogP: 17.93
• TPSA: 147.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1345.39
LogP ≤ 5	17.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)c1ccc(Cc2ccc(C(F)(F)F)cc2)c(-c2cc(Cl)ccn2)c1.COC(=O)c1ccc(Cc2ccc(C(F)(F)F)cc2)c(B2OC(C)(C)C(C)(C)O2)c1.Cc1cc(Cl)ccn1.O=C(O)c1ccc(Cc2ccc(C(F)(F)F)cc2)c(-c2cc(Cl)ccn2)c1.

What is the InChIKey of 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?

The InChIKey is OMBVHIZNQCKTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BF3O4.C21H15ClF3NO2.C20H13ClF3NO2.C6H6ClN/c1-20(2)21(3,4)30-23(29-20)18-13-16(19(27)28-5)9-8-15(18)12-14-6-10-17(11-7-14)22(24,25)26;1-28-20(27)15-5-4-14(18(11-15)19-12-17(22)8-9-26-19)10-13-2-6-16(7-3-13)21(23,24)25;21-16-7-8-25-18(11-16)17-10-14(19(26)27)4-3-13(17)9-12-1-5-15(6-2-12)20(22,23)24;1-5-4-6(7)2-3-8-5/h6-11,13H,12H2,1-5H3;2-9,11-12H,10H2,1H3;1-8,10-11H,9H2,(H,26,27);2-4H,1H3.

What are the key properties of 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?

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 has a molecular weight of 1345.39 g/mol, XLogP of 17.93, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 167635965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).