3-(4-amino-3-fluorophenyl)butan-2-one;2-(4-amino-3-fluorophenyl)propanoic acid;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-[2-(4-fluorophenyl)acetyl]phenyl]pentan-3-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;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile

C134H126Cl4F9IN14O13 — CID 160617236

IUPAC3-(4-amino-3-fluorophenyl)butan-2-one;2-(4-amino-3-fluorophenyl)propanoic acid;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-[2-(4-fluorophenyl)acetyl]phenyl]pentan-3-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;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile
SMILESCC(=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(C(=O)O)c1ccc(C#N)c(F)c1.CC(C(=O)O)c1ccc(N)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)Cc3ccc(F)cc3)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
InChIInChI=1S/C29H25ClF2N2O2.C22H19ClFN3O.C22H20ClFN2O3.C11H12ClN3.C11H10FNO.C10H10FIO.C10H8FNO2.C10H12FNO.C9H10FNO2/c1-18-14-25(34(33-18)24-5-3-4-22(30)17-24)11-13-28(35)19(2)21-8-12-26(27(32)16-21)29(36)15-20-6-9-23(31)10-7-20;1-14-10-20(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(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)7(10)4-6/h3-10,12,14,16-17,19H,11,13,15H2,1-2H3;3-7,10-12,15H,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;2-4,6H,1H3,(H,13,14);3-6H,12H2,1-2H3;2-5H,11H2,1H3,(H,12,13)
InChIKeyRGGDJEIZUACZDG-UHFFFAOYSA-N
MW2580.26 g/mol
LogP30.36
Rot. Bonds34

About 3-(4-amino-3-fluorophenyl)butan-2-one;2-(4-amino-3-fluorophenyl)propanoic acid;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-[2-(4-fluorophenyl)acetyl]phenyl]pentan-3-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;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile

3-(4-amino-3-fluorophenyl)butan-2-one;2-(4-amino-3-fluorophenyl)propanoic acid;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-[2-(4-fluorophenyl)acetyl]phenyl]pentan-3-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;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile (PubChem CID 160617236) has the molecular formula C134H126Cl4F9IN14O13 and a molecular weight of 2580.26 g/mol. Its IUPAC name is 3-(4-amino-3-fluorophenyl)butan-2-one;2-(4-amino-3-fluorophenyl)propanoic acid;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-[2-(4-fluorophenyl)acetyl]phenyl]pentan-3-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;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(4-amino-3-fluorophenyl)butan-2-one;2-(4-amino-3-fluorophenyl)propanoic acid;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-[2-(4-fluorophenyl)acetyl]phenyl]pentan-3-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;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile
PubChem CID160617236
Molecular FormulaC134H126Cl4F9IN14O13
Molecular Weight2580.26 g/mol
Exact Mass2576.73
IUPAC Name3-(4-amino-3-fluorophenyl)butan-2-one;2-(4-amino-3-fluorophenyl)propanoic acid;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-[2-(4-fluorophenyl)acetyl]phenyl]pentan-3-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;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile
SMILESCC(=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(C(=O)O)c1ccc(C#N)c(F)c1.CC(C(=O)O)c1ccc(N)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)Cc3ccc(F)cc3)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
InChIInChI=1S/C29H25ClF2N2O2.C22H19ClFN3O.C22H20ClFN2O3.C11H12ClN3.C11H10FNO.C10H10FIO.C10H8FNO2.C10H12FNO.C9H10FNO2/c1-18-14-25(34(33-18)24-5-3-4-22(30)17-24)11-13-28(35)19(2)21-8-12-26(27(32)16-21)29(36)15-20-6-9-23(31)10-7-20;1-14-10-20(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(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)7(10)4-6/h3-10,12,14,16-17,19H,11,13,15H2,1-2H3;3-7,10-12,15H,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;2-4,6H,1H3,(H,13,14);3-6H,12H2,1-2H3;2-5H,11H2,1H3,(H,12,13)
InChIKeyRGGDJEIZUACZDG-UHFFFAOYSA-N
XLogP30.36
TPSA452.10 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds34
Heavy Atoms175
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002580.26
LogP ≤ 530.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-(4-amino-3-fluorophenyl)butan-2-one;2-(4-amino-3-fluorophenyl)propanoic acid;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-[2-(4-fluorophenyl)acetyl]phenyl]pentan-3-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;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3-fluorophenyl)butan-2-one;2-(4-amino-3-fluorophenyl)propanoic acid;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-[2-(4-fluorophenyl)acetyl]phenyl]pentan-3-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;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile?
The IUPAC name of 3-(4-amino-3-fluorophenyl)butan-2-one;2-(4-amino-3-fluorophenyl)propanoic acid;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-[2-(4-fluorophenyl)acetyl]phenyl]pentan-3-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;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile (CID 160617236) is 3-(4-amino-3-fluorophenyl)butan-2-one;2-(4-amino-3-fluorophenyl)propanoic acid;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-[2-(4-fluorophenyl)acetyl]phenyl]pentan-3-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;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile.
What is the SMILES notation for 3-(4-amino-3-fluorophenyl)butan-2-one;2-(4-amino-3-fluorophenyl)propanoic acid;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-[2-(4-fluorophenyl)acetyl]phenyl]pentan-3-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;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile?
The canonical SMILES for 3-(4-amino-3-fluorophenyl)butan-2-one;2-(4-amino-3-fluorophenyl)propanoic acid;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-[2-(4-fluorophenyl)acetyl]phenyl]pentan-3-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;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(C(=O)O)c1ccc(C#N)c(F)c1.CC(C(=O)O)c1ccc(N)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)Cc3ccc(F)cc3)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-(4-amino-3-fluorophenyl)propanoic acid;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-[2-(4-fluorophenyl)acetyl]phenyl]pentan-3-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;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile?
The InChIKey is RGGDJEIZUACZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF2N2O2.C22H19ClFN3O.C22H20ClFN2O3.C11H12ClN3.C11H10FNO.C10H10FIO.C10H8FNO2.C10H12FNO.C9H10FNO2/c1-18-14-25(34(33-18)24-5-3-4-22(30)17-24)11-13-28(35)19(2)21-8-12-26(27(32)16-21)29(36)15-20-6-9-23(31)10-7-20;1-14-10-20(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(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)7(10)4-6/h3-10,12,14,16-17,19H,11,13,15H2,1-2H3;3-7,10-12,15H,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;2-4,6H,1H3,(H,13,14);3-6H,12H2,1-2H3;2-5H,11H2,1H3,(H,12,13).
What are the key properties of 3-(4-amino-3-fluorophenyl)butan-2-one;2-(4-amino-3-fluorophenyl)propanoic acid;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-[2-(4-fluorophenyl)acetyl]phenyl]pentan-3-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;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile?
3-(4-amino-3-fluorophenyl)butan-2-one;2-(4-amino-3-fluorophenyl)propanoic acid;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-[2-(4-fluorophenyl)acetyl]phenyl]pentan-3-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;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile has a molecular weight of 2580.26 g/mol, XLogP of 30.36, 34 rotatable bonds, 6 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-(4-amino-3-fluorophenyl)propanoic acid;1-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-4-[3-fluoro-4-[2-(4-fluorophenyl)acetyl]phenyl]pentan-3-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;2-fluoro-4-(3-oxobutan-2-yl)benzonitrile is sourced from PubChem (CID 160617236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).