2-amino-2-(2,4-difluorophenyl)acetic acid;2,4-difluorobenzaldehyde;2-(2,4-difluorophenyl)-2-(phosphanylamino)acetic acid;methyl 5-(2,4-difluorophenyl)-4-hydroxy-1-phosphanylpyrrole-3-carboxylate;methyl 5-(2,4-difluorophenyl)-4-methoxy-1-phosphanylpyrrole-3-carboxylate;methyl 5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrole-3-carboxylate;methyl 4-(2,4-difluorophenyl)-3-oxo-4-(phosphanylamino)butanoate

C72H64F14N6O17P4 — CID 167677003

About 2-amino-2-(2,4-difluorophenyl)acetic acid;2,4-difluorobenzaldehyde;2-(2,4-difluorophenyl)-2-(phosphanylamino)acetic acid;methyl 5-(2,4-difluorophenyl)-4-hydroxy-1-phosphanylpyrrole-3-carboxylate;methyl 5-(2,4-difluorophenyl)-4-methoxy-1-phosphanylpyrrole-3-carboxylate;methyl 5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrole-3-carboxylate;methyl 4-(2,4-difluorophenyl)-3-oxo-4-(phosphanylamino)butanoate

2-amino-2-(2,4-difluorophenyl)acetic acid;2,4-difluorobenzaldehyde;2-(2,4-difluorophenyl)-2-(phosphanylamino)acetic acid;methyl 5-(2,4-difluorophenyl)-4-hydroxy-1-phosphanylpyrrole-3-carboxylate;methyl 5-(2,4-difluorophenyl)-4-methoxy-1-phosphanylpyrrole-3-carboxylate;methyl 5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrole-3-carboxylate;methyl 4-(2,4-difluorophenyl)-3-oxo-4-(phosphanylamino)butanoate (PubChem CID 167677003) has the molecular formula C72H64F14N6O17P4 and a molecular weight of 1675.20 g/mol. Its IUPAC name is 2-amino-2-(2,4-difluorophenyl)acetic acid;2,4-difluorobenzaldehyde;2-(2,4-difluorophenyl)-2-(phosphanylamino)acetic acid;methyl 5-(2,4-difluorophenyl)-4-hydroxy-1-phosphanylpyrrole-3-carboxylate;methyl 5-(2,4-difluorophenyl)-4-methoxy-1-phosphanylpyrrole-3-carboxylate;methyl 5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrole-3-carboxylate;methyl 4-(2,4-difluorophenyl)-3-oxo-4-(phosphanylamino)butanoate.

Molecular Properties

• Compound Name: 2-amino-2-(2,4-difluorophenyl)acetic acid;2,4-difluorobenzaldehyde;2-(2,4-difluorophenyl)-2-(phosphanylamino)acetic acid;methyl 5-(2,4-difluorophenyl)-4-hydroxy-1-phosphanylpyrrole-3-carboxylate;methyl 5-(2,4-difluorophenyl)-4-methoxy-1-phosphanylpyrrole-3-carboxylate;methyl 5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrole-3-carboxylate;methyl 4-(2,4-difluorophenyl)-3-oxo-4-(phosphanylamino)butanoate
• PubChem CID: 167677003
• Molecular Formula: C72H64F14N6O17P4
• Molecular Weight: 1675.20 g/mol
• Exact Mass: 1674.31
• IUPAC Name: 2-amino-2-(2,4-difluorophenyl)acetic acid;2,4-difluorobenzaldehyde;2-(2,4-difluorophenyl)-2-(phosphanylamino)acetic acid;methyl 5-(2,4-difluorophenyl)-4-hydroxy-1-phosphanylpyrrole-3-carboxylate;methyl 5-(2,4-difluorophenyl)-4-methoxy-1-phosphanylpyrrole-3-carboxylate;methyl 5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrole-3-carboxylate;methyl 4-(2,4-difluorophenyl)-3-oxo-4-(phosphanylamino)butanoate
• SMILES: COC(=O)CC(=O)C(NP)c1ccc(F)cc1F.COC(=O)c1c[nH]c(-c2ccc(F)cc2F)c1OC.COC(=O)c1cn(P)c(-c2ccc(F)cc2F)c1O.COC(=O)c1cn(P)c(-c2ccc(F)cc2F)c1OC.NC(C(=O)O)c1ccc(F)cc1F.O=C(O)C(NP)c1ccc(F)cc1F.O=Cc1ccc(F)cc1F
• InChI: InChI=1S/C13H12F2NO3P.C13H11F2NO3.C12H10F2NO3P.C11H12F2NO3P.C8H8F2NO2P.C8H7F2NO2.C7H4F2O/c1-18-12-9(13(17)19-2)6-16(20)11(12)8-4-3-7(14)5-10(8)15;1-18-12-9(13(17)19-2)6-16-11(12)8-4-3-7(14)5-10(8)15;1-18-12(17)8-5-15(19)10(11(8)16)7-3-2-6(13)4-9(7)14;1-17-10(16)5-9(15)11(14-18)7-3-2-6(12)4-8(7)13;9-4-1-2-5(6(10)3-4)7(11-14)8(12)13;9-4-1-2-5(6(10)3-4)7(11)8(12)13;8-6-2-1-5(4-10)7(9)3-6/h3-6H,20H2,1-2H3;3-6,16H,1-2H3;2-5,16H,19H2,1H3;2-4,11,14H,5,18H2,1H3;1-3,7,11H,14H2,(H,12,13);1-3,7H,11H2,(H,12,13);1-4H
• InChIKey: UYQINWCTJSOAAI-UHFFFAOYSA-N
• XLogP: 14.00
• TPSA: 328.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1675.20
LogP ≤ 5	14.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(2,4-difluorophenyl)acetic acid;2,4-difluorobenzaldehyde;2-(2,4-difluorophenyl)-2-(phosphanylamino)acetic acid;methyl 5-(2,4-difluorophenyl)-4-hydroxy-1-phosphanylpyrrole-3-carboxylate;methyl 5-(2,4-difluorophenyl)-4-methoxy-1-phosphanylpyrrole-3-carboxylate;methyl 5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrole-3-carboxylate;methyl 4-(2,4-difluorophenyl)-3-oxo-4-(phosphanylamino)butanoate?

The IUPAC name of 2-amino-2-(2,4-difluorophenyl)acetic acid;2,4-difluorobenzaldehyde;2-(2,4-difluorophenyl)-2-(phosphanylamino)acetic acid;methyl 5-(2,4-difluorophenyl)-4-hydroxy-1-phosphanylpyrrole-3-carboxylate;methyl 5-(2,4-difluorophenyl)-4-methoxy-1-phosphanylpyrrole-3-carboxylate;methyl 5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrole-3-carboxylate;methyl 4-(2,4-difluorophenyl)-3-oxo-4-(phosphanylamino)butanoate (CID 167677003) is 2-amino-2-(2,4-difluorophenyl)acetic acid;2,4-difluorobenzaldehyde;2-(2,4-difluorophenyl)-2-(phosphanylamino)acetic acid;methyl 5-(2,4-difluorophenyl)-4-hydroxy-1-phosphanylpyrrole-3-carboxylate;methyl 5-(2,4-difluorophenyl)-4-methoxy-1-phosphanylpyrrole-3-carboxylate;methyl 5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrole-3-carboxylate;methyl 4-(2,4-difluorophenyl)-3-oxo-4-(phosphanylamino)butanoate.

What is the SMILES notation for 2-amino-2-(2,4-difluorophenyl)acetic acid;2,4-difluorobenzaldehyde;2-(2,4-difluorophenyl)-2-(phosphanylamino)acetic acid;methyl 5-(2,4-difluorophenyl)-4-hydroxy-1-phosphanylpyrrole-3-carboxylate;methyl 5-(2,4-difluorophenyl)-4-methoxy-1-phosphanylpyrrole-3-carboxylate;methyl 5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrole-3-carboxylate;methyl 4-(2,4-difluorophenyl)-3-oxo-4-(phosphanylamino)butanoate?

The canonical SMILES for 2-amino-2-(2,4-difluorophenyl)acetic acid;2,4-difluorobenzaldehyde;2-(2,4-difluorophenyl)-2-(phosphanylamino)acetic acid;methyl 5-(2,4-difluorophenyl)-4-hydroxy-1-phosphanylpyrrole-3-carboxylate;methyl 5-(2,4-difluorophenyl)-4-methoxy-1-phosphanylpyrrole-3-carboxylate;methyl 5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrole-3-carboxylate;methyl 4-(2,4-difluorophenyl)-3-oxo-4-(phosphanylamino)butanoate is COC(=O)CC(=O)C(NP)c1ccc(F)cc1F.COC(=O)c1c[nH]c(-c2ccc(F)cc2F)c1OC.COC(=O)c1cn(P)c(-c2ccc(F)cc2F)c1O.COC(=O)c1cn(P)c(-c2ccc(F)cc2F)c1OC.NC(C(=O)O)c1ccc(F)cc1F.O=C(O)C(NP)c1ccc(F)cc1F.O=Cc1ccc(F)cc1F.

What is the InChIKey of 2-amino-2-(2,4-difluorophenyl)acetic acid;2,4-difluorobenzaldehyde;2-(2,4-difluorophenyl)-2-(phosphanylamino)acetic acid;methyl 5-(2,4-difluorophenyl)-4-hydroxy-1-phosphanylpyrrole-3-carboxylate;methyl 5-(2,4-difluorophenyl)-4-methoxy-1-phosphanylpyrrole-3-carboxylate;methyl 5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrole-3-carboxylate;methyl 4-(2,4-difluorophenyl)-3-oxo-4-(phosphanylamino)butanoate?

The InChIKey is UYQINWCTJSOAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2NO3P.C13H11F2NO3.C12H10F2NO3P.C11H12F2NO3P.C8H8F2NO2P.C8H7F2NO2.C7H4F2O/c1-18-12-9(13(17)19-2)6-16(20)11(12)8-4-3-7(14)5-10(8)15;1-18-12-9(13(17)19-2)6-16-11(12)8-4-3-7(14)5-10(8)15;1-18-12(17)8-5-15(19)10(11(8)16)7-3-2-6(13)4-9(7)14;1-17-10(16)5-9(15)11(14-18)7-3-2-6(12)4-8(7)13;9-4-1-2-5(6(10)3-4)7(11-14)8(12)13;9-4-1-2-5(6(10)3-4)7(11)8(12)13;8-6-2-1-5(4-10)7(9)3-6/h3-6H,20H2,1-2H3;3-6,16H,1-2H3;2-5,16H,19H2,1H3;2-4,11,14H,5,18H2,1H3;1-3,7,11H,14H2,(H,12,13);1-3,7H,11H2,(H,12,13);1-4H.

What are the key properties of 2-amino-2-(2,4-difluorophenyl)acetic acid;2,4-difluorobenzaldehyde;2-(2,4-difluorophenyl)-2-(phosphanylamino)acetic acid;methyl 5-(2,4-difluorophenyl)-4-hydroxy-1-phosphanylpyrrole-3-carboxylate;methyl 5-(2,4-difluorophenyl)-4-methoxy-1-phosphanylpyrrole-3-carboxylate;methyl 5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrole-3-carboxylate;methyl 4-(2,4-difluorophenyl)-3-oxo-4-(phosphanylamino)butanoate?

2-amino-2-(2,4-difluorophenyl)acetic acid;2,4-difluorobenzaldehyde;2-(2,4-difluorophenyl)-2-(phosphanylamino)acetic acid;methyl 5-(2,4-difluorophenyl)-4-hydroxy-1-phosphanylpyrrole-3-carboxylate;methyl 5-(2,4-difluorophenyl)-4-methoxy-1-phosphanylpyrrole-3-carboxylate;methyl 5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrole-3-carboxylate;methyl 4-(2,4-difluorophenyl)-3-oxo-4-(phosphanylamino)butanoate has a molecular weight of 1675.20 g/mol, XLogP of 14.00, 19 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-(2,4-difluorophenyl)acetic acid;2,4-difluorobenzaldehyde;2-(2,4-difluorophenyl)-2-(phosphanylamino)acetic acid;methyl 5-(2,4-difluorophenyl)-4-hydroxy-1-phosphanylpyrrole-3-carboxylate;methyl 5-(2,4-difluorophenyl)-4-methoxy-1-phosphanylpyrrole-3-carboxylate;methyl 5-(2,4-difluorophenyl)-4-methoxy-1H-pyrrole-3-carboxylate;methyl 4-(2,4-difluorophenyl)-3-oxo-4-(phosphanylamino)butanoate is sourced from PubChem (CID 167677003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).