4-amino-3-fluorophenol;4-(2-chloropyrimidin-4-yl)oxy-2-fluoroaniline;2,4-dichloropyrimidine;2-fluoro-4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C44H44BCl3F3N13O5 — CID 161376176

About 4-amino-3-fluorophenol;4-(2-chloropyrimidin-4-yl)oxy-2-fluoroaniline;2,4-dichloropyrimidine;2-fluoro-4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

4-amino-3-fluorophenol;4-(2-chloropyrimidin-4-yl)oxy-2-fluoroaniline;2,4-dichloropyrimidine;2-fluoro-4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 161376176) has the molecular formula C44H44BCl3F3N13O5 and a molecular weight of 1009.09 g/mol. Its IUPAC name is 4-amino-3-fluorophenol;4-(2-chloropyrimidin-4-yl)oxy-2-fluoroaniline;2,4-dichloropyrimidine;2-fluoro-4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 4-amino-3-fluorophenol;4-(2-chloropyrimidin-4-yl)oxy-2-fluoroaniline;2,4-dichloropyrimidine;2-fluoro-4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 161376176
• Molecular Formula: C44H44BCl3F3N13O5
• Molecular Weight: 1009.09 g/mol
• Exact Mass: 1007.27
• IUPAC Name: 4-amino-3-fluorophenol;4-(2-chloropyrimidin-4-yl)oxy-2-fluoroaniline;2,4-dichloropyrimidine;2-fluoro-4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: Clc1ccnc(Cl)n1.Cn1cc(-c2nccc(Oc3ccc(N)c(F)c3)n2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1ccc(O)cc1F.Nc1ccc(Oc2ccnc(Cl)n2)cc1F
• InChI: InChI=1S/C14H12FN5O.C10H17BN2O2.C10H7ClFN3O.C6H6FNO.C4H2Cl2N2/c1-20-8-9(7-18-20)14-17-5-4-13(19-14)21-10-2-3-12(16)11(15)6-10;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;11-10-14-4-3-9(15-10)16-6-1-2-8(13)7(12)5-6;7-5-3-4(9)1-2-6(5)8;5-3-1-2-7-4(6)8-3/h2-8H,16H2,1H3;6-7H,1-5H3;1-5H,13H2;1-3,9H,8H2;1-2H
• InChIKey: VRCMYXKYHCZQID-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 248.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.09
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-fluorophenol;4-(2-chloropyrimidin-4-yl)oxy-2-fluoroaniline;2,4-dichloropyrimidine;2-fluoro-4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 4-amino-3-fluorophenol;4-(2-chloropyrimidin-4-yl)oxy-2-fluoroaniline;2,4-dichloropyrimidine;2-fluoro-4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 161376176) is 4-amino-3-fluorophenol;4-(2-chloropyrimidin-4-yl)oxy-2-fluoroaniline;2,4-dichloropyrimidine;2-fluoro-4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 4-amino-3-fluorophenol;4-(2-chloropyrimidin-4-yl)oxy-2-fluoroaniline;2,4-dichloropyrimidine;2-fluoro-4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 4-amino-3-fluorophenol;4-(2-chloropyrimidin-4-yl)oxy-2-fluoroaniline;2,4-dichloropyrimidine;2-fluoro-4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Clc1ccnc(Cl)n1.Cn1cc(-c2nccc(Oc3ccc(N)c(F)c3)n2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1ccc(O)cc1F.Nc1ccc(Oc2ccnc(Cl)n2)cc1F.

What is the InChIKey of 4-amino-3-fluorophenol;4-(2-chloropyrimidin-4-yl)oxy-2-fluoroaniline;2,4-dichloropyrimidine;2-fluoro-4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is VRCMYXKYHCZQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN5O.C10H17BN2O2.C10H7ClFN3O.C6H6FNO.C4H2Cl2N2/c1-20-8-9(7-18-20)14-17-5-4-13(19-14)21-10-2-3-12(16)11(15)6-10;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;11-10-14-4-3-9(15-10)16-6-1-2-8(13)7(12)5-6;7-5-3-4(9)1-2-6(5)8;5-3-1-2-7-4(6)8-3/h2-8H,16H2,1H3;6-7H,1-5H3;1-5H,13H2;1-3,9H,8H2;1-2H.

What are the key properties of 4-amino-3-fluorophenol;4-(2-chloropyrimidin-4-yl)oxy-2-fluoroaniline;2,4-dichloropyrimidine;2-fluoro-4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

4-amino-3-fluorophenol;4-(2-chloropyrimidin-4-yl)oxy-2-fluoroaniline;2,4-dichloropyrimidine;2-fluoro-4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1009.09 g/mol, XLogP of 8.65, 6 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-fluorophenol;4-(2-chloropyrimidin-4-yl)oxy-2-fluoroaniline;2,4-dichloropyrimidine;2-fluoro-4-[2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 161376176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).