[2,6-bis(trifluoromethyl)phenyl]-[phenyl-(2,3,5,6-tetrachlorobenzoyl)phosphoryl]methanone

C22H9Cl4F6O3P — CID 18514241

IUPAC[2,6-bis(trifluoromethyl)phenyl]-[phenyl-(2,3,5,6-tetrachlorobenzoyl)phosphoryl]methanone
SMILESO=C(c1c(C(F)(F)F)cccc1C(F)(F)F)P(=O)(C(=O)c1c(Cl)c(Cl)cc(Cl)c1Cl)c1ccccc1
InChIInChI=1S/C22H9Cl4F6O3P/c23-13-9-14(24)18(26)16(17(13)25)20(34)36(35,10-5-2-1-3-6-10)19(33)15-11(21(27,28)29)7-4-8-12(15)22(30,31)32/h1-9H
InChIKeyYWZGSIPWEDGNTA-UHFFFAOYSA-N
MW608.09 g/mol
LogP9.01
Rot. Bonds5

About [2,6-bis(trifluoromethyl)phenyl]-[phenyl-(2,3,5,6-tetrachlorobenzoyl)phosphoryl]methanone

[2,6-bis(trifluoromethyl)phenyl]-[phenyl-(2,3,5,6-tetrachlorobenzoyl)phosphoryl]methanone (PubChem CID 18514241) has the molecular formula C22H9Cl4F6O3P and a molecular weight of 608.09 g/mol. Its IUPAC name is [2,6-bis(trifluoromethyl)phenyl]-[phenyl-(2,3,5,6-tetrachlorobenzoyl)phosphoryl]methanone.

Molecular Properties

Compound Name[2,6-bis(trifluoromethyl)phenyl]-[phenyl-(2,3,5,6-tetrachlorobenzoyl)phosphoryl]methanone
PubChem CID18514241
Molecular FormulaC22H9Cl4F6O3P
Molecular Weight608.09 g/mol
Exact Mass605.89
IUPAC Name[2,6-bis(trifluoromethyl)phenyl]-[phenyl-(2,3,5,6-tetrachlorobenzoyl)phosphoryl]methanone
SMILESO=C(c1c(C(F)(F)F)cccc1C(F)(F)F)P(=O)(C(=O)c1c(Cl)c(Cl)cc(Cl)c1Cl)c1ccccc1
InChIInChI=1S/C22H9Cl4F6O3P/c23-13-9-14(24)18(26)16(17(13)25)20(34)36(35,10-5-2-1-3-6-10)19(33)15-11(21(27,28)29)7-4-8-12(15)22(30,31)32/h1-9H
InChIKeyYWZGSIPWEDGNTA-UHFFFAOYSA-N
XLogP9.01
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.09
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,6-bis(trifluoromethyl)phenyl]-[phenyl-(2,3,5,6-tetrachlorobenzoyl)phosphoryl]methanone?
The IUPAC name of [2,6-bis(trifluoromethyl)phenyl]-[phenyl-(2,3,5,6-tetrachlorobenzoyl)phosphoryl]methanone (CID 18514241) is [2,6-bis(trifluoromethyl)phenyl]-[phenyl-(2,3,5,6-tetrachlorobenzoyl)phosphoryl]methanone.
What is the SMILES notation for [2,6-bis(trifluoromethyl)phenyl]-[phenyl-(2,3,5,6-tetrachlorobenzoyl)phosphoryl]methanone?
The canonical SMILES for [2,6-bis(trifluoromethyl)phenyl]-[phenyl-(2,3,5,6-tetrachlorobenzoyl)phosphoryl]methanone is O=C(c1c(C(F)(F)F)cccc1C(F)(F)F)P(=O)(C(=O)c1c(Cl)c(Cl)cc(Cl)c1Cl)c1ccccc1.
What is the InChIKey of [2,6-bis(trifluoromethyl)phenyl]-[phenyl-(2,3,5,6-tetrachlorobenzoyl)phosphoryl]methanone?
The InChIKey is YWZGSIPWEDGNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H9Cl4F6O3P/c23-13-9-14(24)18(26)16(17(13)25)20(34)36(35,10-5-2-1-3-6-10)19(33)15-11(21(27,28)29)7-4-8-12(15)22(30,31)32/h1-9H.
What are the key properties of [2,6-bis(trifluoromethyl)phenyl]-[phenyl-(2,3,5,6-tetrachlorobenzoyl)phosphoryl]methanone?
[2,6-bis(trifluoromethyl)phenyl]-[phenyl-(2,3,5,6-tetrachlorobenzoyl)phosphoryl]methanone has a molecular weight of 608.09 g/mol, XLogP of 9.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-bis(trifluoromethyl)phenyl]-[phenyl-(2,3,5,6-tetrachlorobenzoyl)phosphoryl]methanone is sourced from PubChem (CID 18514241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).