bis(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;O-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine;2-fluoro-4-iodoaniline;2,3,4-trifluorobenzoic acid

C86H73F16I5N2O17 — CID 167711483

About bis(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;O-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine;2-fluoro-4-iodoaniline;2,3,4-trifluorobenzoic acid

bis(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;O-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine;2-fluoro-4-iodoaniline;2,3,4-trifluorobenzoic acid (PubChem CID 167711483) has the molecular formula C86H73F16I5N2O17 and a molecular weight of 2345.01 g/mol. Its IUPAC name is bis(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;O-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine;2-fluoro-4-iodoaniline;2,3,4-trifluorobenzoic acid.

Molecular Properties

• Compound Name: bis(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;O-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine;2-fluoro-4-iodoaniline;2,3,4-trifluorobenzoic acid
• PubChem CID: 167711483
• Molecular Formula: C86H73F16I5N2O17
• Molecular Weight: 2345.01 g/mol
• Exact Mass: 2343.99
• IUPAC Name: bis(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;O-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine;2-fluoro-4-iodoaniline;2,3,4-trifluorobenzoic acid
• SMILES: CC1(C)OC[C@H](COCC(=O)c2ccc(F)c(F)c2Cc2ccc(I)cc2F)O1.CC1(C)OC[C@H](CON)O1.Nc1ccc(I)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)c1Cc1ccc(I)cc1F.O=C(O)c1ccc(F)c(F)c1F
• InChI: InChI=1S/C21H20F3IO4.C18H16F3IO4.2C14H8F3IO2.C7H3F3O2.C6H5FIN.C6H13NO3/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;2*15-11-4-3-9(14(19)20)10(13(11)17)5-7-1-2-8(18)6-12(7)16;8-4-2-1-3(7(11)12)5(9)6(4)10;7-5-3-4(8)1-2-6(5)9;1-6(2)8-3-5(10-6)4-9-7/h3-6,8,14H,7,9-11H2,1-2H3;1-4,6,12,23-24H,5,7-9H2;2*1-4,6H,5H2,(H,19,20);1-2H,(H,11,12);1-3H,9H2;5H,3-4,7H2,1-2H3/t14-;12-;;;;;5-/m01....1/s1
• InChIKey: ZXDRVJKIKAPTEK-WEBAERFOSA-N
• XLogP: 19.34
• TPSA: 303.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2345.01
LogP ≤ 5	19.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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 bis(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;O-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine;2-fluoro-4-iodoaniline;2,3,4-trifluorobenzoic acid?

The IUPAC name of bis(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;O-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine;2-fluoro-4-iodoaniline;2,3,4-trifluorobenzoic acid (CID 167711483) is bis(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;O-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine;2-fluoro-4-iodoaniline;2,3,4-trifluorobenzoic acid.

What is the SMILES notation for bis(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;O-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine;2-fluoro-4-iodoaniline;2,3,4-trifluorobenzoic acid?

The canonical SMILES for bis(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;O-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine;2-fluoro-4-iodoaniline;2,3,4-trifluorobenzoic acid is CC1(C)OC[C@H](COCC(=O)c2ccc(F)c(F)c2Cc2ccc(I)cc2F)O1.CC1(C)OC[C@H](CON)O1.Nc1ccc(I)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)c1Cc1ccc(I)cc1F.O=C(O)c1ccc(F)c(F)c1F.

What is the InChIKey of bis(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;O-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine;2-fluoro-4-iodoaniline;2,3,4-trifluorobenzoic acid?

The InChIKey is ZXDRVJKIKAPTEK-WEBAERFOSA-N. The full InChI is InChI=1S/C21H20F3IO4.C18H16F3IO4.2C14H8F3IO2.C7H3F3O2.C6H5FIN.C6H13NO3/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;2*15-11-4-3-9(14(19)20)10(13(11)17)5-7-1-2-8(18)6-12(7)16;8-4-2-1-3(7(11)12)5(9)6(4)10;7-5-3-4(8)1-2-6(5)9;1-6(2)8-3-5(10-6)4-9-7/h3-6,8,14H,7,9-11H2,1-2H3;1-4,6,12,23-24H,5,7-9H2;2*1-4,6H,5H2,(H,19,20);1-2H,(H,11,12);1-3H,9H2;5H,3-4,7H2,1-2H3/t14-;12-;;;;;5-/m01....1/s1.

What are the key properties of bis(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;O-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine;2-fluoro-4-iodoaniline;2,3,4-trifluorobenzoic acid?

bis(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;O-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine;2-fluoro-4-iodoaniline;2,3,4-trifluorobenzoic acid has a molecular weight of 2345.01 g/mol, XLogP of 19.34, 24 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis(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;O-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine;2-fluoro-4-iodoaniline;2,3,4-trifluorobenzoic acid is sourced from PubChem (CID 167711483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).