2,4-difluoroaniline;3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoic acid;1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[(2R)-2,3-dihydroxypropoxy]ethanone;1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]ethanone;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;O-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine;2-hydroxyisoindole-1,3-dione;iminophosphane;2,3,4-trifluorobenzoic acid

C86H84F14I3N4O21P — CID 161299144

About 2,4-difluoroaniline;3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoic acid;1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[(2R)-2,3-dihydroxypropoxy]ethanone;1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]ethanone;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;O-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine;2-hydroxyisoindole-1,3-dione;iminophosphane;2,3,4-trifluorobenzoic acid

2,4-difluoroaniline;3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoic acid;1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[(2R)-2,3-dihydroxypropoxy]ethanone;1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]ethanone;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;O-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine;2-hydroxyisoindole-1,3-dione;iminophosphane;2,3,4-trifluorobenzoic acid (PubChem CID 161299144) has the molecular formula C86H84F14I3N4O21P and a molecular weight of 2187.28 g/mol. Its IUPAC name is 2,4-difluoroaniline;3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoic acid;1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[(2R)-2,3-dihydroxypropoxy]ethanone;1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]ethanone;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;O-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine;2-hydroxyisoindole-1,3-dione;iminophosphane;2,3,4-trifluorobenzoic acid.

Molecular Properties

• Compound Name: 2,4-difluoroaniline;3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoic acid;1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[(2R)-2,3-dihydroxypropoxy]ethanone;1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]ethanone;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;O-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine;2-hydroxyisoindole-1,3-dione;iminophosphane;2,3,4-trifluorobenzoic acid
• PubChem CID: 161299144
• Molecular Formula: C86H84F14I3N4O21P
• Molecular Weight: 2187.28 g/mol
• Exact Mass: 2186.23
• IUPAC Name: 2,4-difluoroaniline;3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoic acid;1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[(2R)-2,3-dihydroxypropoxy]ethanone;1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]ethanone;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;O-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine;2-hydroxyisoindole-1,3-dione;iminophosphane;2,3,4-trifluorobenzoic acid
• SMILES: CC1(C)OC[C@H](CO)O1.CC1(C)OC[C@H](COCC(=O)c2ccc(F)c(F)c2Cc2ccc(I)cc2F)O1.CC1(C)OC[C@H](CON)O1.Nc1ccc(F)cc1F.O=C(COC[C@H](O)CO)c1ccc(F)c(F)c1Cc1ccc(I)cc1F.O=C(O)c1ccc(F)c(F)c1Cc1ccc(I)cc1F.O=C(O)c1ccc(F)c(F)c1F.O=C1c2ccccc2C(=O)N1O.[H]/N=P/[H]
• InChI: InChI=1S/C21H20F3IO4.C18H16F3IO4.C14H8F3IO2.C8H5NO3.C7H3F3O2.C6H5F2N.C6H13NO3.C6H12O3.H2NP/c1-21(2)28-10-14(29-21)9-27-11-19(26)15-5-6-17(22)20(24)16(15)7-12-3-4-13(25)8-18(12)23;19-15-4-3-13(17(25)9-26-8-12(24)7-23)14(18(15)21)5-10-1-2-11(22)6-16(10)20;15-11-4-3-9(14(19)20)10(13(11)17)5-7-1-2-8(18)6-12(7)16;10-7-5-3-1-2-4-6(5)8(11)9(7)12;8-4-2-1-3(7(11)12)5(9)6(4)10;7-4-1-2-6(9)5(8)3-4;1-6(2)8-3-5(10-6)4-9-7;1-6(2)8-4-5(3-7)9-6;1-2/h3-6,8,14H,7,9-11H2,1-2H3;1-4,6,12,23-24H,5,7-9H2;1-4,6H,5H2,(H,19,20);1-4,12H;1-2H,(H,11,12);1-3H,9H2;5H,3-4,7H2,1-2H3;5,7H,3-4H2,1-2H3;1-2H/t14-;12-;;;;;2*5-;/m01....10./s1
• InChIKey: VHJILFRVFBHWFZ-JITUUXRASA-N
• XLogP: 16.57
• TPSA: 386.00 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2187.28
LogP ≤ 5	16.57
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoroaniline;3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoic acid;1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[(2R)-2,3-dihydroxypropoxy]ethanone;1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]ethanone;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;O-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine;2-hydroxyisoindole-1,3-dione;iminophosphane;2,3,4-trifluorobenzoic acid?

The IUPAC name of 2,4-difluoroaniline;3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoic acid;1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[(2R)-2,3-dihydroxypropoxy]ethanone;1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]ethanone;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;O-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine;2-hydroxyisoindole-1,3-dione;iminophosphane;2,3,4-trifluorobenzoic acid (CID 161299144) is 2,4-difluoroaniline;3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoic acid;1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[(2R)-2,3-dihydroxypropoxy]ethanone;1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]ethanone;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;O-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine;2-hydroxyisoindole-1,3-dione;iminophosphane;2,3,4-trifluorobenzoic acid.

What is the SMILES notation for 2,4-difluoroaniline;3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoic acid;1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[(2R)-2,3-dihydroxypropoxy]ethanone;1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]ethanone;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;O-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine;2-hydroxyisoindole-1,3-dione;iminophosphane;2,3,4-trifluorobenzoic acid?

The canonical SMILES for 2,4-difluoroaniline;3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoic acid;1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[(2R)-2,3-dihydroxypropoxy]ethanone;1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]ethanone;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;O-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine;2-hydroxyisoindole-1,3-dione;iminophosphane;2,3,4-trifluorobenzoic acid is CC1(C)OC[C@H](CO)O1.CC1(C)OC[C@H](COCC(=O)c2ccc(F)c(F)c2Cc2ccc(I)cc2F)O1.CC1(C)OC[C@H](CON)O1.Nc1ccc(F)cc1F.O=C(COC[C@H](O)CO)c1ccc(F)c(F)c1Cc1ccc(I)cc1F.O=C(O)c1ccc(F)c(F)c1Cc1ccc(I)cc1F.O=C(O)c1ccc(F)c(F)c1F.O=C1c2ccccc2C(=O)N1O.[H]/N=P/[H].

What is the InChIKey of 2,4-difluoroaniline;3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoic acid;1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[(2R)-2,3-dihydroxypropoxy]ethanone;1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]ethanone;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;O-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine;2-hydroxyisoindole-1,3-dione;iminophosphane;2,3,4-trifluorobenzoic acid?

The InChIKey is VHJILFRVFBHWFZ-JITUUXRASA-N. The full InChI is InChI=1S/C21H20F3IO4.C18H16F3IO4.C14H8F3IO2.C8H5NO3.C7H3F3O2.C6H5F2N.C6H13NO3.C6H12O3.H2NP/c1-21(2)28-10-14(29-21)9-27-11-19(26)15-5-6-17(22)20(24)16(15)7-12-3-4-13(25)8-18(12)23;19-15-4-3-13(17(25)9-26-8-12(24)7-23)14(18(15)21)5-10-1-2-11(22)6-16(10)20;15-11-4-3-9(14(19)20)10(13(11)17)5-7-1-2-8(18)6-12(7)16;10-7-5-3-1-2-4-6(5)8(11)9(7)12;8-4-2-1-3(7(11)12)5(9)6(4)10;7-4-1-2-6(9)5(8)3-4;1-6(2)8-3-5(10-6)4-9-7;1-6(2)8-4-5(3-7)9-6;1-2/h3-6,8,14H,7,9-11H2,1-2H3;1-4,6,12,23-24H,5,7-9H2;1-4,6H,5H2,(H,19,20);1-4,12H;1-2H,(H,11,12);1-3H,9H2;5H,3-4,7H2,1-2H3;5,7H,3-4H2,1-2H3;1-2H/t14-;12-;;;;;2*5-;/m01....10./s1.

What are the key properties of 2,4-difluoroaniline;3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoic acid;1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[(2R)-2,3-dihydroxypropoxy]ethanone;1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]ethanone;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;O-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine;2-hydroxyisoindole-1,3-dione;iminophosphane;2,3,4-trifluorobenzoic acid?

2,4-difluoroaniline;3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoic acid;1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[(2R)-2,3-dihydroxypropoxy]ethanone;1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]ethanone;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;O-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine;2-hydroxyisoindole-1,3-dione;iminophosphane;2,3,4-trifluorobenzoic acid has a molecular weight of 2187.28 g/mol, XLogP of 16.57, 22 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-difluoroaniline;3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]benzoic acid;1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[(2R)-2,3-dihydroxypropoxy]ethanone;1-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]phenyl]-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]ethanone;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;O-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine;2-hydroxyisoindole-1,3-dione;iminophosphane;2,3,4-trifluorobenzoic acid is sourced from PubChem (CID 161299144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).