2-bromo-5-fluoropyridine;3-(5-fluoro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(5-fluoro-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

C68H55BBrF12N3O8 — CID 167600332

IUPAC2-bromo-5-fluoropyridine;3-(5-fluoro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(5-fluoro-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
SMILESCOC(=O)c1ccc(Cc2ccc(C(F)(F)F)cc2)c(-c2ccc(F)cn2)c1.COC(=O)c1ccc(Cc2ccc(C(F)(F)F)cc2)c(B2OC(C)(C)C(C)(C)O2)c1.Fc1ccc(Br)nc1.O=C(O)c1ccc(Cc2ccc(C(F)(F)F)cc2)c(-c2ccc(F)cn2)c1
InChIInChI=1S/C22H24BF3O4.C21H15F4NO2.C20H13F4NO2.C5H3BrFN/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)19-9-8-17(22)12-26-19)10-13-2-6-16(7-3-13)21(23,24)25;21-16-7-8-18(25-11-16)17-10-14(19(26)27)4-3-13(17)9-12-1-5-15(6-2-12)20(22,23)24;6-5-2-1-4(7)3-8-5/h6-11,13H,12H2,1-5H3;2-9,11-12H,10H2,1H3;1-8,10-11H,9H2,(H,26,27);1-3H
InChIKeyJQGMTIUGQURLDO-UHFFFAOYSA-N
MW1360.89 g/mol
LogP16.84
Rot. Bonds12

About 2-bromo-5-fluoropyridine;3-(5-fluoro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(5-fluoro-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

2-bromo-5-fluoropyridine;3-(5-fluoro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(5-fluoro-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 167600332) has the molecular formula C68H55BBrF12N3O8 and a molecular weight of 1360.89 g/mol. Its IUPAC name is 2-bromo-5-fluoropyridine;3-(5-fluoro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(5-fluoro-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 Name2-bromo-5-fluoropyridine;3-(5-fluoro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(5-fluoro-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 CID167600332
Molecular FormulaC68H55BBrF12N3O8
Molecular Weight1360.89 g/mol
Exact Mass1359.31
IUPAC Name2-bromo-5-fluoropyridine;3-(5-fluoro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(5-fluoro-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
SMILESCOC(=O)c1ccc(Cc2ccc(C(F)(F)F)cc2)c(-c2ccc(F)cn2)c1.COC(=O)c1ccc(Cc2ccc(C(F)(F)F)cc2)c(B2OC(C)(C)C(C)(C)O2)c1.Fc1ccc(Br)nc1.O=C(O)c1ccc(Cc2ccc(C(F)(F)F)cc2)c(-c2ccc(F)cn2)c1
InChIInChI=1S/C22H24BF3O4.C21H15F4NO2.C20H13F4NO2.C5H3BrFN/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)19-9-8-17(22)12-26-19)10-13-2-6-16(7-3-13)21(23,24)25;21-16-7-8-18(25-11-16)17-10-14(19(26)27)4-3-13(17)9-12-1-5-15(6-2-12)20(22,23)24;6-5-2-1-4(7)3-8-5/h6-11,13H,12H2,1-5H3;2-9,11-12H,10H2,1H3;1-8,10-11H,9H2,(H,26,27);1-3H
InChIKeyJQGMTIUGQURLDO-UHFFFAOYSA-N
XLogP16.84
TPSA147.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001360.89
LogP ≤ 516.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-bromo-5-fluoropyridine;3-(5-fluoro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(5-fluoro-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 with MolForge

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Related Compounds

Lithium;5-[4-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxylic acid;1-[5-[4-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)-4-pyridinyl]propan-1-one;2-(4-fluorophenyl)-1-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxetan-3-yl]ethanone;methyl 5-bromo-2-(trifluoromethyl)pyridine-4-carboxylate;methyl 5-[4-[3-[2-(4-fluorophenyl)acetyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxylate;hydroxide
CID 159557281
3-[2-Cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-[2-cyano-5-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 161182944
2-Bromo-5-fluoropyridine;3-(5-chloro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(5-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 167553157
CID 167556401
CID 167556401
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
CID 167704679
CID 167704679
2-Bromo-3-methylpyridine;tert-butyl 3-(3-methyl-2-pyridinyl)benzoate;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
CID 157272981
4-[4-Bis(2,4,6-trimethylphenyl)boranyl-2,3,5,6-tetramethylphenyl]pyridine-2-carboxylic acid;tris(carbon dioxide);(4-iodo-2,3,5,6-tetramethylphenyl)-bis(2,4,6-trimethylphenyl)borane;methyl 4-[4-bis(2,4,6-trimethylphenyl)boranyl-2,3,5,6-tetramethylphenyl]-6-methylpyridine-2-carboxylate;methyl 6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
CID 157455656
2,5-Dibromopyrazine;methane;methyl 4-(5-bromopyrazin-2-yl)-2-methylbenzoate;methyl 2-methyl-4-[5-(2-methylpropyl)pyrazin-2-yl]benzoate;methyl 2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;2-methylpropylboronic acid
CID 157845126
Methyl 2-bromo-5-fluoropyridine-4-carboxylate;methyl 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 159266760
CID 160604488
CID 160604488
3-(2,3-Difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoic acid;methyl 3-bromo-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,3-difluorophenyl)-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(5-methyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 161098471

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoropyridine;3-(5-fluoro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(5-fluoro-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 2-bromo-5-fluoropyridine;3-(5-fluoro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(5-fluoro-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 167600332) is 2-bromo-5-fluoropyridine;3-(5-fluoro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(5-fluoro-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 2-bromo-5-fluoropyridine;3-(5-fluoro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(5-fluoro-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 2-bromo-5-fluoropyridine;3-(5-fluoro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(5-fluoro-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(-c2ccc(F)cn2)c1.COC(=O)c1ccc(Cc2ccc(C(F)(F)F)cc2)c(B2OC(C)(C)C(C)(C)O2)c1.Fc1ccc(Br)nc1.O=C(O)c1ccc(Cc2ccc(C(F)(F)F)cc2)c(-c2ccc(F)cn2)c1.
What is the InChIKey of 2-bromo-5-fluoropyridine;3-(5-fluoro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(5-fluoro-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 JQGMTIUGQURLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BF3O4.C21H15F4NO2.C20H13F4NO2.C5H3BrFN/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)19-9-8-17(22)12-26-19)10-13-2-6-16(7-3-13)21(23,24)25;21-16-7-8-18(25-11-16)17-10-14(19(26)27)4-3-13(17)9-12-1-5-15(6-2-12)20(22,23)24;6-5-2-1-4(7)3-8-5/h6-11,13H,12H2,1-5H3;2-9,11-12H,10H2,1H3;1-8,10-11H,9H2,(H,26,27);1-3H.
What are the key properties of 2-bromo-5-fluoropyridine;3-(5-fluoro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(5-fluoro-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?
2-bromo-5-fluoropyridine;3-(5-fluoro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(5-fluoro-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 1360.89 g/mol, XLogP of 16.84, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluoropyridine;3-(5-fluoro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(5-fluoro-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 167600332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).