4-chloro-3-fluoropyridine;(4-cyanophenyl)boronic acid;2-[[4-(4-cyanophenyl)-3-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[[4-(4-cyanophenyl)-3-pyridinyl]sulfanyl]-2-methylpropanoate;4-(3-fluoro-4-pyridinyl)benzonitrile;4-(3-sulfanyl-4-pyridinyl)benzonitrile

C76H67BBrClF2N10O8S3 — CID 160701302

About 4-chloro-3-fluoropyridine;(4-cyanophenyl)boronic acid;2-[[4-(4-cyanophenyl)-3-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[[4-(4-cyanophenyl)-3-pyridinyl]sulfanyl]-2-methylpropanoate;4-(3-fluoro-4-pyridinyl)benzonitrile;4-(3-sulfanyl-4-pyridinyl)benzonitrile

4-chloro-3-fluoropyridine;(4-cyanophenyl)boronic acid;2-[[4-(4-cyanophenyl)-3-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[[4-(4-cyanophenyl)-3-pyridinyl]sulfanyl]-2-methylpropanoate;4-(3-fluoro-4-pyridinyl)benzonitrile;4-(3-sulfanyl-4-pyridinyl)benzonitrile (PubChem CID 160701302) has the molecular formula C76H67BBrClF2N10O8S3 and a molecular weight of 1508.80 g/mol. Its IUPAC name is 4-chloro-3-fluoropyridine;(4-cyanophenyl)boronic acid;2-[[4-(4-cyanophenyl)-3-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[[4-(4-cyanophenyl)-3-pyridinyl]sulfanyl]-2-methylpropanoate;4-(3-fluoro-4-pyridinyl)benzonitrile;4-(3-sulfanyl-4-pyridinyl)benzonitrile.

Molecular Properties

• Compound Name: 4-chloro-3-fluoropyridine;(4-cyanophenyl)boronic acid;2-[[4-(4-cyanophenyl)-3-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[[4-(4-cyanophenyl)-3-pyridinyl]sulfanyl]-2-methylpropanoate;4-(3-fluoro-4-pyridinyl)benzonitrile;4-(3-sulfanyl-4-pyridinyl)benzonitrile
• PubChem CID: 160701302
• Molecular Formula: C76H67BBrClF2N10O8S3
• Molecular Weight: 1508.80 g/mol
• Exact Mass: 1506.32
• IUPAC Name: 4-chloro-3-fluoropyridine;(4-cyanophenyl)boronic acid;2-[[4-(4-cyanophenyl)-3-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[[4-(4-cyanophenyl)-3-pyridinyl]sulfanyl]-2-methylpropanoate;4-(3-fluoro-4-pyridinyl)benzonitrile;4-(3-sulfanyl-4-pyridinyl)benzonitrile
• SMILES: CC(C)(Sc1cnccc1-c1ccc(C#N)cc1)C(=O)O.CCOC(=O)C(C)(C)Br.CCOC(=O)C(C)(C)Sc1cnccc1-c1ccc(C#N)cc1.Fc1cnccc1Cl.N#Cc1ccc(-c2ccncc2F)cc1.N#Cc1ccc(-c2ccncc2S)cc1.N#Cc1ccc(B(O)O)cc1
• InChI: InChI=1S/C18H18N2O2S.C16H14N2O2S.C12H7FN2.C12H8N2S.C7H6BNO2.C6H11BrO2.C5H3ClFN/c1-4-22-17(21)18(2,3)23-16-12-20-10-9-15(16)14-7-5-13(11-19)6-8-14;1-16(2,15(19)20)21-14-10-18-8-7-13(14)12-5-3-11(9-17)4-6-12;13-12-8-15-6-5-11(12)10-3-1-9(7-14)2-4-10;13-7-9-1-3-10(4-2-9)11-5-6-14-8-12(11)15;9-5-6-1-3-7(4-2-6)8(10)11;1-4-9-5(8)6(2,3)7;6-4-1-2-8-3-5(4)7/h5-10,12H,4H2,1-3H3;3-8,10H,1-2H3,(H,19,20);1-6,8H;1-6,8,15H;1-4,10-11H;4H2,1-3H3;1-3H
• InChIKey: RQQORRKRLYBCLF-UHFFFAOYSA-N
• XLogP: 16.13
• TPSA: 313.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1508.80
LogP ≤ 5	16.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-fluoropyridine;(4-cyanophenyl)boronic acid;2-[[4-(4-cyanophenyl)-3-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[[4-(4-cyanophenyl)-3-pyridinyl]sulfanyl]-2-methylpropanoate;4-(3-fluoro-4-pyridinyl)benzonitrile;4-(3-sulfanyl-4-pyridinyl)benzonitrile?

The IUPAC name of 4-chloro-3-fluoropyridine;(4-cyanophenyl)boronic acid;2-[[4-(4-cyanophenyl)-3-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[[4-(4-cyanophenyl)-3-pyridinyl]sulfanyl]-2-methylpropanoate;4-(3-fluoro-4-pyridinyl)benzonitrile;4-(3-sulfanyl-4-pyridinyl)benzonitrile (CID 160701302) is 4-chloro-3-fluoropyridine;(4-cyanophenyl)boronic acid;2-[[4-(4-cyanophenyl)-3-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[[4-(4-cyanophenyl)-3-pyridinyl]sulfanyl]-2-methylpropanoate;4-(3-fluoro-4-pyridinyl)benzonitrile;4-(3-sulfanyl-4-pyridinyl)benzonitrile.

What is the SMILES notation for 4-chloro-3-fluoropyridine;(4-cyanophenyl)boronic acid;2-[[4-(4-cyanophenyl)-3-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[[4-(4-cyanophenyl)-3-pyridinyl]sulfanyl]-2-methylpropanoate;4-(3-fluoro-4-pyridinyl)benzonitrile;4-(3-sulfanyl-4-pyridinyl)benzonitrile?

The canonical SMILES for 4-chloro-3-fluoropyridine;(4-cyanophenyl)boronic acid;2-[[4-(4-cyanophenyl)-3-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[[4-(4-cyanophenyl)-3-pyridinyl]sulfanyl]-2-methylpropanoate;4-(3-fluoro-4-pyridinyl)benzonitrile;4-(3-sulfanyl-4-pyridinyl)benzonitrile is CC(C)(Sc1cnccc1-c1ccc(C#N)cc1)C(=O)O.CCOC(=O)C(C)(C)Br.CCOC(=O)C(C)(C)Sc1cnccc1-c1ccc(C#N)cc1.Fc1cnccc1Cl.N#Cc1ccc(-c2ccncc2F)cc1.N#Cc1ccc(-c2ccncc2S)cc1.N#Cc1ccc(B(O)O)cc1.

What is the InChIKey of 4-chloro-3-fluoropyridine;(4-cyanophenyl)boronic acid;2-[[4-(4-cyanophenyl)-3-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[[4-(4-cyanophenyl)-3-pyridinyl]sulfanyl]-2-methylpropanoate;4-(3-fluoro-4-pyridinyl)benzonitrile;4-(3-sulfanyl-4-pyridinyl)benzonitrile?

The InChIKey is RQQORRKRLYBCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S.C16H14N2O2S.C12H7FN2.C12H8N2S.C7H6BNO2.C6H11BrO2.C5H3ClFN/c1-4-22-17(21)18(2,3)23-16-12-20-10-9-15(16)14-7-5-13(11-19)6-8-14;1-16(2,15(19)20)21-14-10-18-8-7-13(14)12-5-3-11(9-17)4-6-12;13-12-8-15-6-5-11(12)10-3-1-9(7-14)2-4-10;13-7-9-1-3-10(4-2-9)11-5-6-14-8-12(11)15;9-5-6-1-3-7(4-2-6)8(10)11;1-4-9-5(8)6(2,3)7;6-4-1-2-8-3-5(4)7/h5-10,12H,4H2,1-3H3;3-8,10H,1-2H3,(H,19,20);1-6,8H;1-6,8,15H;1-4,10-11H;4H2,1-3H3;1-3H.

What are the key properties of 4-chloro-3-fluoropyridine;(4-cyanophenyl)boronic acid;2-[[4-(4-cyanophenyl)-3-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[[4-(4-cyanophenyl)-3-pyridinyl]sulfanyl]-2-methylpropanoate;4-(3-fluoro-4-pyridinyl)benzonitrile;4-(3-sulfanyl-4-pyridinyl)benzonitrile?

4-chloro-3-fluoropyridine;(4-cyanophenyl)boronic acid;2-[[4-(4-cyanophenyl)-3-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[[4-(4-cyanophenyl)-3-pyridinyl]sulfanyl]-2-methylpropanoate;4-(3-fluoro-4-pyridinyl)benzonitrile;4-(3-sulfanyl-4-pyridinyl)benzonitrile has a molecular weight of 1508.80 g/mol, XLogP of 16.13, 14 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-fluoropyridine;(4-cyanophenyl)boronic acid;2-[[4-(4-cyanophenyl)-3-pyridinyl]sulfanyl]-2-methylpropanoic acid;ethyl 2-bromo-2-methylpropanoate;ethyl 2-[[4-(4-cyanophenyl)-3-pyridinyl]sulfanyl]-2-methylpropanoate;4-(3-fluoro-4-pyridinyl)benzonitrile;4-(3-sulfanyl-4-pyridinyl)benzonitrile is sourced from PubChem (CID 160701302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).