3-(4-amino-3-fluorophenyl)butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzoic acid;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile

C115H109Cl3F8IN13O16 — CID 160721131

About 3-(4-amino-3-fluorophenyl)butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzoic acid;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile

3-(4-amino-3-fluorophenyl)butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzoic acid;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile (PubChem CID 160721131) has the molecular formula C115H109Cl3F8IN13O16 and a molecular weight of 2314.46 g/mol. Its IUPAC name is 3-(4-amino-3-fluorophenyl)butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzoic acid;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile.

Molecular Properties

• Compound Name: 3-(4-amino-3-fluorophenyl)butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzoic acid;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile
• PubChem CID: 160721131
• Molecular Formula: C115H109Cl3F8IN13O16
• Molecular Weight: 2314.46 g/mol
• Exact Mass: 2311.61
• IUPAC Name: 3-(4-amino-3-fluorophenyl)butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzoic acid;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile
• SMILES: CC(=O)C(C)c1ccc(C#N)c(F)c1.CC(=O)C(C)c1ccc(I)c(F)c1.CC(=O)C(C)c1ccc(N)c(F)c1.CC(=O)C(C)c1ccc([N+](=O)[O-])c(F)c1.CC(C(=O)O)c1ccc(C#N)c(F)c1.CC(C(=O)O)c1ccc([N+](=O)[O-])c(F)c1.Cc1cc(CCC(=O)C(C)c2ccc(C#N)c(F)c2)n(-c2cccc(Cl)c2)n1.Cc1cc(CCC(=O)C(C)c2ccc(C(=O)O)c(F)c2)n(-c2cccc(Cl)c2)n1.Cc1cc(CN)n(-c2cccc(Cl)c2)n1
• InChI: InChI=1S/C22H19ClFN3O.C22H20ClFN2O3.C11H12ClN3.C11H10FNO.C10H10FIO.C10H10FNO3.C10H8FNO2.C10H12FNO.C9H8FNO4/c1-14-10-20(27(26-14)19-5-3-4-18(23)12-19)8-9-22(28)15(2)16-6-7-17(13-25)21(24)11-16;1-13-10-18(26(25-13)17-5-3-4-16(23)12-17)7-9-21(27)14(2)15-6-8-19(22(28)29)20(24)11-15;1-8-5-11(7-13)15(14-8)10-4-2-3-9(12)6-10;1-7(8(2)14)9-3-4-10(6-13)11(12)5-9;1-6(7(2)13)8-3-4-10(12)9(11)5-8;1-6(7(2)13)8-3-4-10(12(14)15)9(11)5-8;1-6(10(13)14)7-2-3-8(5-12)9(11)4-7;1-6(7(2)13)8-3-4-10(12)9(11)5-8;1-5(9(12)13)6-2-3-8(11(14)15)7(10)4-6/h3-7,10-12,15H,8-9H2,1-2H3;3-6,8,10-12,14H,7,9H2,1-2H3,(H,28,29);2-6H,7,13H2,1H3;3-5,7H,1-2H3;3-6H,1-2H3;3-6H,1-2H3;2-4,6H,1H3,(H,13,14);3-6H,12H2,1-2H3;2-5H,1H3,(H,12,13)
• InChIKey: RTCRQQLXDLQOJJ-UHFFFAOYSA-N
• XLogP: 26.27
• TPSA: 477.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 29
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2314.46
LogP ≤ 5	26.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-fluorophenyl)butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzoic acid;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile?

The IUPAC name of 3-(4-amino-3-fluorophenyl)butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzoic acid;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile (CID 160721131) is 3-(4-amino-3-fluorophenyl)butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzoic acid;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile.

What is the SMILES notation for 3-(4-amino-3-fluorophenyl)butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzoic acid;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile?

The canonical SMILES for 3-(4-amino-3-fluorophenyl)butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzoic acid;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile is CC(=O)C(C)c1ccc(C#N)c(F)c1.CC(=O)C(C)c1ccc(I)c(F)c1.CC(=O)C(C)c1ccc(N)c(F)c1.CC(=O)C(C)c1ccc([N+](=O)[O-])c(F)c1.CC(C(=O)O)c1ccc(C#N)c(F)c1.CC(C(=O)O)c1ccc([N+](=O)[O-])c(F)c1.Cc1cc(CCC(=O)C(C)c2ccc(C#N)c(F)c2)n(-c2cccc(Cl)c2)n1.Cc1cc(CCC(=O)C(C)c2ccc(C(=O)O)c(F)c2)n(-c2cccc(Cl)c2)n1.Cc1cc(CN)n(-c2cccc(Cl)c2)n1.

What is the InChIKey of 3-(4-amino-3-fluorophenyl)butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzoic acid;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile?

The InChIKey is RTCRQQLXDLQOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O.C22H20ClFN2O3.C11H12ClN3.C11H10FNO.C10H10FIO.C10H10FNO3.C10H8FNO2.C10H12FNO.C9H8FNO4/c1-14-10-20(27(26-14)19-5-3-4-18(23)12-19)8-9-22(28)15(2)16-6-7-17(13-25)21(24)11-16;1-13-10-18(26(25-13)17-5-3-4-16(23)12-17)7-9-21(27)14(2)15-6-8-19(22(28)29)20(24)11-15;1-8-5-11(7-13)15(14-8)10-4-2-3-9(12)6-10;1-7(8(2)14)9-3-4-10(6-13)11(12)5-9;1-6(7(2)13)8-3-4-10(12)9(11)5-8;1-6(7(2)13)8-3-4-10(12(14)15)9(11)5-8;1-6(10(13)14)7-2-3-8(5-12)9(11)4-7;1-6(7(2)13)8-3-4-10(12)9(11)5-8;1-5(9(12)13)6-2-3-8(11(14)15)7(10)4-6/h3-7,10-12,15H,8-9H2,1-2H3;3-6,8,10-12,14H,7,9H2,1-2H3,(H,28,29);2-6H,7,13H2,1H3;3-5,7H,1-2H3;3-6H,1-2H3;3-6H,1-2H3;2-4,6H,1H3,(H,13,14);3-6H,12H2,1-2H3;2-5H,1H3,(H,12,13).

What are the key properties of 3-(4-amino-3-fluorophenyl)butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzoic acid;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile?

3-(4-amino-3-fluorophenyl)butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzoic acid;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile has a molecular weight of 2314.46 g/mol, XLogP of 26.27, 29 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-amino-3-fluorophenyl)butan-2-one;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzoic acid;4-[5-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-3-oxopentan-2-yl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)propanoic acid;3-(3-fluoro-4-iodophenyl)butan-2-one;3-(3-fluoro-4-nitrophenyl)butan-2-one;2-(3-fluoro-4-nitrophenyl)propanoic acid;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile is sourced from PubChem (CID 160721131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).