2,3,4,5,6-pentafluoro-N-[(3-methoxyphenyl)-[5-methoxy-2-[3-(trifluoromethyl)phenyl]phenyl]phosphoryl]aniline

C27H18F8NO3P — CID 132504760

About 2,3,4,5,6-pentafluoro-N-[(3-methoxyphenyl)-[5-methoxy-2-[3-(trifluoromethyl)phenyl]phenyl]phosphoryl]aniline

2,3,4,5,6-pentafluoro-N-[(3-methoxyphenyl)-[5-methoxy-2-[3-(trifluoromethyl)phenyl]phenyl]phosphoryl]aniline (PubChem CID 132504760) has the molecular formula C27H18F8NO3P and a molecular weight of 587.40 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[(3-methoxyphenyl)-[5-methoxy-2-[3-(trifluoromethyl)phenyl]phenyl]phosphoryl]aniline.

Molecular Properties

• Compound Name: 2,3,4,5,6-pentafluoro-N-[(3-methoxyphenyl)-[5-methoxy-2-[3-(trifluoromethyl)phenyl]phenyl]phosphoryl]aniline
• PubChem CID: 132504760
• Molecular Formula: C27H18F8NO3P
• Molecular Weight: 587.40 g/mol
• Exact Mass: 587.09
• IUPAC Name: 2,3,4,5,6-pentafluoro-N-[(3-methoxyphenyl)-[5-methoxy-2-[3-(trifluoromethyl)phenyl]phenyl]phosphoryl]aniline
• SMILES: COc1cccc(P(=O)(Nc2c(F)c(F)c(F)c(F)c2F)c2cc(OC)ccc2-c2cccc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C27H18F8NO3P/c1-38-16-7-4-8-18(12-16)40(37,36-26-24(31)22(29)21(28)23(30)25(26)32)20-13-17(39-2)9-10-19(20)14-5-3-6-15(11-14)27(33,34)35/h3-13H,1-2H3,(H,36,37)
• InChIKey: PYLKQLVTJMMTKY-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.40
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-[(3-methoxyphenyl)-[5-methoxy-2-[3-(trifluoromethyl)phenyl]phenyl]phosphoryl]aniline?

The IUPAC name of 2,3,4,5,6-pentafluoro-N-[(3-methoxyphenyl)-[5-methoxy-2-[3-(trifluoromethyl)phenyl]phenyl]phosphoryl]aniline (CID 132504760) is 2,3,4,5,6-pentafluoro-N-[(3-methoxyphenyl)-[5-methoxy-2-[3-(trifluoromethyl)phenyl]phenyl]phosphoryl]aniline.

What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[(3-methoxyphenyl)-[5-methoxy-2-[3-(trifluoromethyl)phenyl]phenyl]phosphoryl]aniline?

The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[(3-methoxyphenyl)-[5-methoxy-2-[3-(trifluoromethyl)phenyl]phenyl]phosphoryl]aniline is COc1cccc(P(=O)(Nc2c(F)c(F)c(F)c(F)c2F)c2cc(OC)ccc2-c2cccc(C(F)(F)F)c2)c1.

What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[(3-methoxyphenyl)-[5-methoxy-2-[3-(trifluoromethyl)phenyl]phenyl]phosphoryl]aniline?

The InChIKey is PYLKQLVTJMMTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F8NO3P/c1-38-16-7-4-8-18(12-16)40(37,36-26-24(31)22(29)21(28)23(30)25(26)32)20-13-17(39-2)9-10-19(20)14-5-3-6-15(11-14)27(33,34)35/h3-13H,1-2H3,(H,36,37).

What are the key properties of 2,3,4,5,6-pentafluoro-N-[(3-methoxyphenyl)-[5-methoxy-2-[3-(trifluoromethyl)phenyl]phenyl]phosphoryl]aniline?

2,3,4,5,6-pentafluoro-N-[(3-methoxyphenyl)-[5-methoxy-2-[3-(trifluoromethyl)phenyl]phenyl]phosphoryl]aniline has a molecular weight of 587.40 g/mol, XLogP of 7.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5,6-pentafluoro-N-[(3-methoxyphenyl)-[5-methoxy-2-[3-(trifluoromethyl)phenyl]phenyl]phosphoryl]aniline is sourced from PubChem (CID 132504760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).