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

C27H18F8NOP — CID 132504754

IUPAC2,3,4,5,6-pentafluoro-N-[(3-methylphenyl)-[5-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]phosphoryl]aniline
SMILESCc1cccc(P(=O)(Nc2c(F)c(F)c(F)c(F)c2F)c2cc(C)ccc2-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H18F8NOP/c1-14-4-3-5-18(12-14)38(37,36-26-24(31)22(29)21(28)23(30)25(26)32)20-13-15(2)6-11-19(20)16-7-9-17(10-8-16)27(33,34)35/h3-13H,1-2H3,(H,36,37)
InChIKeyLMYFKCPZAPLZOH-UHFFFAOYSA-N
MW555.41 g/mol
LogP8.03
Rot. Bonds5

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

2,3,4,5,6-pentafluoro-N-[(3-methylphenyl)-[5-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]phosphoryl]aniline (PubChem CID 132504754) has the molecular formula C27H18F8NOP and a molecular weight of 555.41 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-[(3-methylphenyl)-[5-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]phosphoryl]aniline.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-[(3-methylphenyl)-[5-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]phosphoryl]aniline
PubChem CID132504754
Molecular FormulaC27H18F8NOP
Molecular Weight555.41 g/mol
Exact Mass555.10
IUPAC Name2,3,4,5,6-pentafluoro-N-[(3-methylphenyl)-[5-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]phosphoryl]aniline
SMILESCc1cccc(P(=O)(Nc2c(F)c(F)c(F)c(F)c2F)c2cc(C)ccc2-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H18F8NOP/c1-14-4-3-5-18(12-14)38(37,36-26-24(31)22(29)21(28)23(30)25(26)32)20-13-15(2)6-11-19(20)16-7-9-17(10-8-16)27(33,34)35/h3-13H,1-2H3,(H,36,37)
InChIKeyLMYFKCPZAPLZOH-UHFFFAOYSA-N
XLogP8.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.41
LogP ≤ 58.03
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-[(3-methylphenyl)-[5-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]phosphoryl]aniline?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-[(3-methylphenyl)-[5-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]phosphoryl]aniline (CID 132504754) is 2,3,4,5,6-pentafluoro-N-[(3-methylphenyl)-[5-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]phosphoryl]aniline.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-[(3-methylphenyl)-[5-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]phosphoryl]aniline?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-[(3-methylphenyl)-[5-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]phosphoryl]aniline is Cc1cccc(P(=O)(Nc2c(F)c(F)c(F)c(F)c2F)c2cc(C)ccc2-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-[(3-methylphenyl)-[5-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]phosphoryl]aniline?
The InChIKey is LMYFKCPZAPLZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F8NOP/c1-14-4-3-5-18(12-14)38(37,36-26-24(31)22(29)21(28)23(30)25(26)32)20-13-15(2)6-11-19(20)16-7-9-17(10-8-16)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-methylphenyl)-[5-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]phosphoryl]aniline?
2,3,4,5,6-pentafluoro-N-[(3-methylphenyl)-[5-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]phosphoryl]aniline has a molecular weight of 555.41 g/mol, XLogP of 8.03, 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-[(3-methylphenyl)-[5-methyl-2-[4-(trifluoromethyl)phenyl]phenyl]phosphoryl]aniline is sourced from PubChem (CID 132504754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).