tert-butyl 2-(4-amino-3-fluorophenyl)acetate;tert-butyl 2-(4-cyano-3-fluorophenyl)acetate;tert-butyl 2-(3-fluoro-4-iodophenyl)acetate;tert-butyl 2-(3-fluoro-4-nitrophenyl)acetate;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)acetic acid;1-fluoro-2-nitrobenzene

C96H97Cl2F7IN11O15 — CID 158121620

About tert-butyl 2-(4-amino-3-fluorophenyl)acetate;tert-butyl 2-(4-cyano-3-fluorophenyl)acetate;tert-butyl 2-(3-fluoro-4-iodophenyl)acetate;tert-butyl 2-(3-fluoro-4-nitrophenyl)acetate;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)acetic acid;1-fluoro-2-nitrobenzene

tert-butyl 2-(4-amino-3-fluorophenyl)acetate;tert-butyl 2-(4-cyano-3-fluorophenyl)acetate;tert-butyl 2-(3-fluoro-4-iodophenyl)acetate;tert-butyl 2-(3-fluoro-4-nitrophenyl)acetate;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)acetic acid;1-fluoro-2-nitrobenzene (PubChem CID 158121620) has the molecular formula C96H97Cl2F7IN11O15 and a molecular weight of 1975.69 g/mol. Its IUPAC name is tert-butyl 2-(4-amino-3-fluorophenyl)acetate;tert-butyl 2-(4-cyano-3-fluorophenyl)acetate;tert-butyl 2-(3-fluoro-4-iodophenyl)acetate;tert-butyl 2-(3-fluoro-4-nitrophenyl)acetate;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)acetic acid;1-fluoro-2-nitrobenzene.

Molecular Properties

• Compound Name: tert-butyl 2-(4-amino-3-fluorophenyl)acetate;tert-butyl 2-(4-cyano-3-fluorophenyl)acetate;tert-butyl 2-(3-fluoro-4-iodophenyl)acetate;tert-butyl 2-(3-fluoro-4-nitrophenyl)acetate;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)acetic acid;1-fluoro-2-nitrobenzene
• PubChem CID: 158121620
• Molecular Formula: C96H97Cl2F7IN11O15
• Molecular Weight: 1975.69 g/mol
• Exact Mass: 1973.55
• IUPAC Name: tert-butyl 2-(4-amino-3-fluorophenyl)acetate;tert-butyl 2-(4-cyano-3-fluorophenyl)acetate;tert-butyl 2-(3-fluoro-4-iodophenyl)acetate;tert-butyl 2-(3-fluoro-4-nitrophenyl)acetate;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)acetic acid;1-fluoro-2-nitrobenzene
• SMILES: CC(C)(C)OC(=O)Cc1ccc(C#N)c(F)c1.CC(C)(C)OC(=O)Cc1ccc(I)c(F)c1.CC(C)(C)OC(=O)Cc1ccc(N)c(F)c1.CC(C)(C)OC(=O)Cc1ccc([N+](=O)[O-])c(F)c1.Cc1cc(CCC(=O)Cc2ccc(C#N)c(F)c2)n(-c2cccc(Cl)c2)n1.Cc1cc(CN)n(-c2cccc(Cl)c2)n1.N#Cc1ccc(CC(=O)O)cc1F.O=[N+]([O-])c1ccccc1F
• InChI: InChI=1S/C21H17ClFN3O.C13H14FNO2.C12H14FIO2.C12H14FNO4.C12H16FNO2.C11H12ClN3.C9H6FNO2.C6H4FNO2/c1-14-9-19(26(25-14)18-4-2-3-17(22)12-18)7-8-20(27)10-15-5-6-16(13-24)21(23)11-15;1-13(2,3)17-12(16)7-9-4-5-10(8-15)11(14)6-9;1-12(2,3)16-11(15)7-8-4-5-10(14)9(13)6-8;1-12(2,3)18-11(15)7-8-4-5-10(14(16)17)9(13)6-8;1-12(2,3)16-11(15)7-8-4-5-10(14)9(13)6-8;1-8-5-11(7-13)15(14-8)10-4-2-3-9(12)6-10;10-8-3-6(4-9(12)13)1-2-7(8)5-11;7-5-3-1-2-4-6(5)8(9)10/h2-6,9,11-12H,7-8,10H2,1H3;4-6H,7H2,1-3H3;4-6H,7H2,1-3H3;4-6H,7H2,1-3H3;4-6H,7,14H2,1-3H3;2-6H,7,13H2,1H3;1-3H,4H2,(H,12,13);1-4H
• InChIKey: FRRDVAOPNYVAAI-UHFFFAOYSA-N
• XLogP: 20.75
• TPSA: 404.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1975.69
LogP ≤ 5	20.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 tert-butyl 2-(4-amino-3-fluorophenyl)acetate;tert-butyl 2-(4-cyano-3-fluorophenyl)acetate;tert-butyl 2-(3-fluoro-4-iodophenyl)acetate;tert-butyl 2-(3-fluoro-4-nitrophenyl)acetate;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)acetic acid;1-fluoro-2-nitrobenzene?

The IUPAC name of tert-butyl 2-(4-amino-3-fluorophenyl)acetate;tert-butyl 2-(4-cyano-3-fluorophenyl)acetate;tert-butyl 2-(3-fluoro-4-iodophenyl)acetate;tert-butyl 2-(3-fluoro-4-nitrophenyl)acetate;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)acetic acid;1-fluoro-2-nitrobenzene (CID 158121620) is tert-butyl 2-(4-amino-3-fluorophenyl)acetate;tert-butyl 2-(4-cyano-3-fluorophenyl)acetate;tert-butyl 2-(3-fluoro-4-iodophenyl)acetate;tert-butyl 2-(3-fluoro-4-nitrophenyl)acetate;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)acetic acid;1-fluoro-2-nitrobenzene.

What is the SMILES notation for tert-butyl 2-(4-amino-3-fluorophenyl)acetate;tert-butyl 2-(4-cyano-3-fluorophenyl)acetate;tert-butyl 2-(3-fluoro-4-iodophenyl)acetate;tert-butyl 2-(3-fluoro-4-nitrophenyl)acetate;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)acetic acid;1-fluoro-2-nitrobenzene?

The canonical SMILES for tert-butyl 2-(4-amino-3-fluorophenyl)acetate;tert-butyl 2-(4-cyano-3-fluorophenyl)acetate;tert-butyl 2-(3-fluoro-4-iodophenyl)acetate;tert-butyl 2-(3-fluoro-4-nitrophenyl)acetate;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)acetic acid;1-fluoro-2-nitrobenzene is CC(C)(C)OC(=O)Cc1ccc(C#N)c(F)c1.CC(C)(C)OC(=O)Cc1ccc(I)c(F)c1.CC(C)(C)OC(=O)Cc1ccc(N)c(F)c1.CC(C)(C)OC(=O)Cc1ccc([N+](=O)[O-])c(F)c1.Cc1cc(CCC(=O)Cc2ccc(C#N)c(F)c2)n(-c2cccc(Cl)c2)n1.Cc1cc(CN)n(-c2cccc(Cl)c2)n1.N#Cc1ccc(CC(=O)O)cc1F.O=[N+]([O-])c1ccccc1F.

What is the InChIKey of tert-butyl 2-(4-amino-3-fluorophenyl)acetate;tert-butyl 2-(4-cyano-3-fluorophenyl)acetate;tert-butyl 2-(3-fluoro-4-iodophenyl)acetate;tert-butyl 2-(3-fluoro-4-nitrophenyl)acetate;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)acetic acid;1-fluoro-2-nitrobenzene?

The InChIKey is FRRDVAOPNYVAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O.C13H14FNO2.C12H14FIO2.C12H14FNO4.C12H16FNO2.C11H12ClN3.C9H6FNO2.C6H4FNO2/c1-14-9-19(26(25-14)18-4-2-3-17(22)12-18)7-8-20(27)10-15-5-6-16(13-24)21(23)11-15;1-13(2,3)17-12(16)7-9-4-5-10(8-15)11(14)6-9;1-12(2,3)16-11(15)7-8-4-5-10(14)9(13)6-8;1-12(2,3)18-11(15)7-8-4-5-10(14(16)17)9(13)6-8;1-12(2,3)16-11(15)7-8-4-5-10(14)9(13)6-8;1-8-5-11(7-13)15(14-8)10-4-2-3-9(12)6-10;10-8-3-6(4-9(12)13)1-2-7(8)5-11;7-5-3-1-2-4-6(5)8(9)10/h2-6,9,11-12H,7-8,10H2,1H3;4-6H,7H2,1-3H3;4-6H,7H2,1-3H3;4-6H,7H2,1-3H3;4-6H,7,14H2,1-3H3;2-6H,7,13H2,1H3;1-3H,4H2,(H,12,13);1-4H.

What are the key properties of tert-butyl 2-(4-amino-3-fluorophenyl)acetate;tert-butyl 2-(4-cyano-3-fluorophenyl)acetate;tert-butyl 2-(3-fluoro-4-iodophenyl)acetate;tert-butyl 2-(3-fluoro-4-nitrophenyl)acetate;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)acetic acid;1-fluoro-2-nitrobenzene?

tert-butyl 2-(4-amino-3-fluorophenyl)acetate;tert-butyl 2-(4-cyano-3-fluorophenyl)acetate;tert-butyl 2-(3-fluoro-4-iodophenyl)acetate;tert-butyl 2-(3-fluoro-4-nitrophenyl)acetate;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)acetic acid;1-fluoro-2-nitrobenzene has a molecular weight of 1975.69 g/mol, XLogP of 20.75, 20 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(4-amino-3-fluorophenyl)acetate;tert-butyl 2-(4-cyano-3-fluorophenyl)acetate;tert-butyl 2-(3-fluoro-4-iodophenyl)acetate;tert-butyl 2-(3-fluoro-4-nitrophenyl)acetate;[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]methanamine;4-[4-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-oxobutyl]-2-fluorobenzonitrile;2-(4-cyano-3-fluorophenyl)acetic acid;1-fluoro-2-nitrobenzene is sourced from PubChem (CID 158121620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).