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

C22H10Cl3F6O3P — CID 18514074

IUPAC[2,6-bis(trifluoromethyl)phenyl]-[phenyl-(2,3,6-trichlorobenzoyl)phosphoryl]methanone
SMILESO=C(c1c(C(F)(F)F)cccc1C(F)(F)F)P(=O)(C(=O)c1c(Cl)ccc(Cl)c1Cl)c1ccccc1
InChIInChI=1S/C22H10Cl3F6O3P/c23-14-9-10-15(24)18(25)17(14)20(33)35(34,11-5-2-1-3-6-11)19(32)16-12(21(26,27)28)7-4-8-13(16)22(29,30)31/h1-10H
InChIKeyGTQDLCUNSPWTJD-UHFFFAOYSA-N
MW573.64 g/mol
LogP8.35
Rot. Bonds5

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

[2,6-bis(trifluoromethyl)phenyl]-[phenyl-(2,3,6-trichlorobenzoyl)phosphoryl]methanone (PubChem CID 18514074) has the molecular formula C22H10Cl3F6O3P and a molecular weight of 573.64 g/mol. Its IUPAC name is [2,6-bis(trifluoromethyl)phenyl]-[phenyl-(2,3,6-trichlorobenzoyl)phosphoryl]methanone.

Molecular Properties

Compound Name[2,6-bis(trifluoromethyl)phenyl]-[phenyl-(2,3,6-trichlorobenzoyl)phosphoryl]methanone
PubChem CID18514074
Molecular FormulaC22H10Cl3F6O3P
Molecular Weight573.64 g/mol
Exact Mass571.93
IUPAC Name[2,6-bis(trifluoromethyl)phenyl]-[phenyl-(2,3,6-trichlorobenzoyl)phosphoryl]methanone
SMILESO=C(c1c(C(F)(F)F)cccc1C(F)(F)F)P(=O)(C(=O)c1c(Cl)ccc(Cl)c1Cl)c1ccccc1
InChIInChI=1S/C22H10Cl3F6O3P/c23-14-9-10-15(24)18(25)17(14)20(33)35(34,11-5-2-1-3-6-11)19(32)16-12(21(26,27)28)7-4-8-13(16)22(29,30)31/h1-10H
InChIKeyGTQDLCUNSPWTJD-UHFFFAOYSA-N
XLogP8.35
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.64
LogP ≤ 58.35
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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Related Compounds

[2,6-Bis(trifluoromethyl)phenyl]-[phenyl-(2,4,6-trichlorobenzoyl)phosphoryl]methanone
CID 18513747
[[2,6-Bis(trifluoromethyl)benzoyl]-phenylphosphoryl]-(2-chloro-6-methylphenyl)methanone
CID 18513882
[2,6-Bis(trifluoromethyl)phenyl]-[(2,6-dichlorobenzoyl)-phenylphosphoryl]methanone
CID 18514010
[2,6-Bis(trifluoromethyl)phenyl]-[phenyl-(2,3,5,6-tetrachlorobenzoyl)phosphoryl]methanone
CID 18514241
[2,6-Bis(trifluoromethyl)phenyl]-[(2,3,4,5,6-pentachlorobenzoyl)-phenylphosphoryl]methanone
CID 18514428
[Benzenecarbonothioyl-(2-chloro-6-methylphenyl)phosphoryl]-[2,6-bis(trifluoromethyl)phenyl]methanone
CID 88105899
[2,6-Bis(trifluoromethyl)phenyl]-[(2-chloro-6-methylbenzenecarbothioyl)-phenylphosphoryl]methanone
CID 88105900
(3-Benzoyl-2,4,6-trichlorophenyl)-[2,6-bis(trifluoromethyl)benzoyl]-oxophosphanium
CID 88106172
[[2,6-Bis(trifluoromethyl)benzoyl]-(2-chloro-6-methylphenyl)phosphoryl]-phenylmethanone
CID 88107254
(4-Benzoyl-2,3,5,6-tetrachlorophenyl)-[2,6-bis(trifluoromethyl)benzoyl]-oxophosphanium
CID 88107346
[3-Benzoyl-2,6-bis(trifluoromethyl)phenyl]-(2,6-dichlorobenzoyl)-oxophosphanium
CID 88107521
[[2,6-Bis(trifluoromethyl)benzoyl]-(2,6-dichloro-3-methylphenyl)phosphoryl]-phenylmethanone
CID 88107546

Frequently Asked Questions

What is the IUPAC name of [2,6-bis(trifluoromethyl)phenyl]-[phenyl-(2,3,6-trichlorobenzoyl)phosphoryl]methanone?
The IUPAC name of [2,6-bis(trifluoromethyl)phenyl]-[phenyl-(2,3,6-trichlorobenzoyl)phosphoryl]methanone (CID 18514074) is [2,6-bis(trifluoromethyl)phenyl]-[phenyl-(2,3,6-trichlorobenzoyl)phosphoryl]methanone.
What is the SMILES notation for [2,6-bis(trifluoromethyl)phenyl]-[phenyl-(2,3,6-trichlorobenzoyl)phosphoryl]methanone?
The canonical SMILES for [2,6-bis(trifluoromethyl)phenyl]-[phenyl-(2,3,6-trichlorobenzoyl)phosphoryl]methanone is O=C(c1c(C(F)(F)F)cccc1C(F)(F)F)P(=O)(C(=O)c1c(Cl)ccc(Cl)c1Cl)c1ccccc1.
What is the InChIKey of [2,6-bis(trifluoromethyl)phenyl]-[phenyl-(2,3,6-trichlorobenzoyl)phosphoryl]methanone?
The InChIKey is GTQDLCUNSPWTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10Cl3F6O3P/c23-14-9-10-15(24)18(25)17(14)20(33)35(34,11-5-2-1-3-6-11)19(32)16-12(21(26,27)28)7-4-8-13(16)22(29,30)31/h1-10H.
What are the key properties of [2,6-bis(trifluoromethyl)phenyl]-[phenyl-(2,3,6-trichlorobenzoyl)phosphoryl]methanone?
[2,6-bis(trifluoromethyl)phenyl]-[phenyl-(2,3,6-trichlorobenzoyl)phosphoryl]methanone has a molecular weight of 573.64 g/mol, XLogP of 8.35, 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-(2,3,6-trichlorobenzoyl)phosphoryl]methanone is sourced from PubChem (CID 18514074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).