2,3,4,5,6-pentafluoro-N-[[2-(4-methylphenyl)phenyl]-phenylphosphoryl]aniline

C25H17F5NOP — CID 102369210

IUPAC2,3,4,5,6-pentafluoro-N-[[2-(4-methylphenyl)phenyl]-phenylphosphoryl]aniline
SMILESCc1ccc(-c2ccccc2P(=O)(Nc2c(F)c(F)c(F)c(F)c2F)c2ccccc2)cc1
InChIInChI=1S/C25H17F5NOP/c1-15-11-13-16(14-12-15)18-9-5-6-10-19(18)33(32,17-7-3-2-4-8-17)31-25-23(29)21(27)20(26)22(28)24(25)30/h2-14H,1H3,(H,31,32)
InChIKeyCBIFAIOHOSJWCS-UHFFFAOYSA-N
MW473.38 g/mol
LogP6.70
Rot. Bonds5

About 2,3,4,5,6-pentafluoro-N-[[2-(4-methylphenyl)phenyl]-phenylphosphoryl]aniline

2,3,4,5,6-pentafluoro-N-[[2-(4-methylphenyl)phenyl]-phenylphosphoryl]aniline (PubChem CID 102369210) has the molecular formula C25H17F5NOP and a molecular weight of 473.38 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[[2-(4-methylphenyl)phenyl]-phenylphosphoryl]aniline.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-[[2-(4-methylphenyl)phenyl]-phenylphosphoryl]aniline
PubChem CID102369210
Molecular FormulaC25H17F5NOP
Molecular Weight473.38 g/mol
Exact Mass473.10
IUPAC Name2,3,4,5,6-pentafluoro-N-[[2-(4-methylphenyl)phenyl]-phenylphosphoryl]aniline
SMILESCc1ccc(-c2ccccc2P(=O)(Nc2c(F)c(F)c(F)c(F)c2F)c2ccccc2)cc1
InChIInChI=1S/C25H17F5NOP/c1-15-11-13-16(14-12-15)18-9-5-6-10-19(18)33(32,17-7-3-2-4-8-17)31-25-23(29)21(27)20(26)22(28)24(25)30/h2-14H,1H3,(H,31,32)
InChIKeyCBIFAIOHOSJWCS-UHFFFAOYSA-N
XLogP6.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.38
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-[[2-(4-methylphenyl)phenyl]-phenylphosphoryl]aniline?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-[[2-(4-methylphenyl)phenyl]-phenylphosphoryl]aniline (CID 102369210) is 2,3,4,5,6-pentafluoro-N-[[2-(4-methylphenyl)phenyl]-phenylphosphoryl]aniline.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[[2-(4-methylphenyl)phenyl]-phenylphosphoryl]aniline?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[[2-(4-methylphenyl)phenyl]-phenylphosphoryl]aniline is Cc1ccc(-c2ccccc2P(=O)(Nc2c(F)c(F)c(F)c(F)c2F)c2ccccc2)cc1.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[[2-(4-methylphenyl)phenyl]-phenylphosphoryl]aniline?
The InChIKey is CBIFAIOHOSJWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F5NOP/c1-15-11-13-16(14-12-15)18-9-5-6-10-19(18)33(32,17-7-3-2-4-8-17)31-25-23(29)21(27)20(26)22(28)24(25)30/h2-14H,1H3,(H,31,32).
What are the key properties of 2,3,4,5,6-pentafluoro-N-[[2-(4-methylphenyl)phenyl]-phenylphosphoryl]aniline?
2,3,4,5,6-pentafluoro-N-[[2-(4-methylphenyl)phenyl]-phenylphosphoryl]aniline has a molecular weight of 473.38 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-[[2-(4-methylphenyl)phenyl]-phenylphosphoryl]aniline is sourced from PubChem (CID 102369210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).