4-(2-chloro-1,1,2-trifluoroethoxy)-N-[di(propan-2-yloxy)phosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline

C24H32ClF3NO7P — CID 21210744

About 4-(2-chloro-1,1,2-trifluoroethoxy)-N-[di(propan-2-yloxy)phosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline

4-(2-chloro-1,1,2-trifluoroethoxy)-N-[di(propan-2-yloxy)phosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline (PubChem CID 21210744) has the molecular formula C24H32ClF3NO7P and a molecular weight of 569.94 g/mol. Its IUPAC name is 4-(2-chloro-1,1,2-trifluoroethoxy)-N-[di(propan-2-yloxy)phosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline.

Molecular Properties

• Compound Name: 4-(2-chloro-1,1,2-trifluoroethoxy)-N-[di(propan-2-yloxy)phosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline
• PubChem CID: 21210744
• Molecular Formula: C24H32ClF3NO7P
• Molecular Weight: 569.94 g/mol
• Exact Mass: 569.16
• IUPAC Name: 4-(2-chloro-1,1,2-trifluoroethoxy)-N-[di(propan-2-yloxy)phosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline
• SMILES: COc1cc(C(Nc2ccc(OC(F)(F)C(F)Cl)cc2)P(=O)(OC(C)C)OC(C)C)cc(OC)c1OC
• InChI: InChI=1S/C24H32ClF3NO7P/c1-14(2)35-37(30,36-15(3)4)22(16-12-19(31-5)21(33-7)20(13-16)32-6)29-17-8-10-18(11-9-17)34-24(27,28)23(25)26/h8-15,22-23,29H,1-7H3
• InChIKey: HZLUGLBAEPHRSY-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 84.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.94
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-1,1,2-trifluoroethoxy)-N-[di(propan-2-yloxy)phosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline?

The IUPAC name of 4-(2-chloro-1,1,2-trifluoroethoxy)-N-[di(propan-2-yloxy)phosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline (CID 21210744) is 4-(2-chloro-1,1,2-trifluoroethoxy)-N-[di(propan-2-yloxy)phosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline.

What is the SMILES notation for 4-(2-chloro-1,1,2-trifluoroethoxy)-N-[di(propan-2-yloxy)phosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline?

The canonical SMILES for 4-(2-chloro-1,1,2-trifluoroethoxy)-N-[di(propan-2-yloxy)phosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline is COc1cc(C(Nc2ccc(OC(F)(F)C(F)Cl)cc2)P(=O)(OC(C)C)OC(C)C)cc(OC)c1OC.

What is the InChIKey of 4-(2-chloro-1,1,2-trifluoroethoxy)-N-[di(propan-2-yloxy)phosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline?

The InChIKey is HZLUGLBAEPHRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClF3NO7P/c1-14(2)35-37(30,36-15(3)4)22(16-12-19(31-5)21(33-7)20(13-16)32-6)29-17-8-10-18(11-9-17)34-24(27,28)23(25)26/h8-15,22-23,29H,1-7H3.

What are the key properties of 4-(2-chloro-1,1,2-trifluoroethoxy)-N-[di(propan-2-yloxy)phosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline?

4-(2-chloro-1,1,2-trifluoroethoxy)-N-[di(propan-2-yloxy)phosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline has a molecular weight of 569.94 g/mol, XLogP of 7.37, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-1,1,2-trifluoroethoxy)-N-[di(propan-2-yloxy)phosphoryl-(3,4,5-trimethoxyphenyl)methyl]aniline is sourced from PubChem (CID 21210744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).