2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

C55H72Cl5F3N9O12P — CID 173261641

About 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (PubChem CID 173261641) has the molecular formula C55H72Cl5F3N9O12P and a molecular weight of 1316.46 g/mol. Its IUPAC name is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.

Molecular Properties

• Compound Name: 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
• PubChem CID: 173261641
• Molecular Formula: C55H72Cl5F3N9O12P
• Molecular Weight: 1316.46 g/mol
• Exact Mass: 1313.34
• IUPAC Name: 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
• SMILES: CC1COc2ccccc2N1C(=O)C(Cl)Cl.CCNc1nc(Cl)nc(NC(C)(C)C)n1.CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.CP(=O)(O)CCC(N)C(=O)O
• InChI: InChI=1S/C15H11ClF3NO4.C15H22ClNO2.C11H11Cl2NO2.C9H16ClN5.C5H12NO4P/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19;1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13;1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4;1-11(9,10)3-2-4(6)5(7)8/h3-8H,2H2,1H3;6-8,12H,5,9-10H2,1-4H3;2-5,7,10H,6H2,1H3;5H2,1-4H3,(H2,11,12,13,14,15);4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
• InChIKey: RPDCHCFOUHVCPJ-UHFFFAOYSA-N
• XLogP: 13.08
• TPSA: 284.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1316.46
LogP ≤ 5	13.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?

The IUPAC name of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (CID 173261641) is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.

What is the SMILES notation for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?

The canonical SMILES for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is CC1COc2ccccc2N1C(=O)C(Cl)Cl.CCNc1nc(Cl)nc(NC(C)(C)C)n1.CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.CP(=O)(O)CCC(N)C(=O)O.

What is the InChIKey of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?

The InChIKey is RPDCHCFOUHVCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3NO4.C15H22ClNO2.C11H11Cl2NO2.C9H16ClN5.C5H12NO4P/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19;1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13;1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4;1-11(9,10)3-2-4(6)5(7)8/h3-8H,2H2,1H3;6-8,12H,5,9-10H2,1-4H3;2-5,7,10H,6H2,1H3;5H2,1-4H3,(H2,11,12,13,14,15);4H,2-3,6H2,1H3,(H,7,8)(H,9,10).

What are the key properties of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?

2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone has a molecular weight of 1316.46 g/mol, XLogP of 13.08, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is sourced from PubChem (CID 173261641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).