[2,6-bis(trifluoromethyl)phenyl]-[(2,6-dichlorobenzoyl)-phenylphosphoryl]methanone

C22H11Cl2F6O3P — CID 18514010

IUPAC[2,6-bis(trifluoromethyl)phenyl]-[(2,6-dichlorobenzoyl)-phenylphosphoryl]methanone
SMILESO=C(c1c(Cl)cccc1Cl)P(=O)(C(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)c1ccccc1
InChIInChI=1S/C22H11Cl2F6O3P/c23-15-10-5-11-16(24)18(15)20(32)34(33,12-6-2-1-3-7-12)19(31)17-13(21(25,26)27)8-4-9-14(17)22(28,29)30/h1-11H
InChIKeyDOSQWRAUNIDLKK-UHFFFAOYSA-N
MW539.20 g/mol
LogP7.70
Rot. Bonds5

About [2,6-bis(trifluoromethyl)phenyl]-[(2,6-dichlorobenzoyl)-phenylphosphoryl]methanone

[2,6-bis(trifluoromethyl)phenyl]-[(2,6-dichlorobenzoyl)-phenylphosphoryl]methanone (PubChem CID 18514010) has the molecular formula C22H11Cl2F6O3P and a molecular weight of 539.20 g/mol. Its IUPAC name is [2,6-bis(trifluoromethyl)phenyl]-[(2,6-dichlorobenzoyl)-phenylphosphoryl]methanone.

Molecular Properties

Compound Name[2,6-bis(trifluoromethyl)phenyl]-[(2,6-dichlorobenzoyl)-phenylphosphoryl]methanone
PubChem CID18514010
Molecular FormulaC22H11Cl2F6O3P
Molecular Weight539.20 g/mol
Exact Mass537.97
IUPAC Name[2,6-bis(trifluoromethyl)phenyl]-[(2,6-dichlorobenzoyl)-phenylphosphoryl]methanone
SMILESO=C(c1c(Cl)cccc1Cl)P(=O)(C(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)c1ccccc1
InChIInChI=1S/C22H11Cl2F6O3P/c23-15-10-5-11-16(24)18(15)20(32)34(33,12-6-2-1-3-7-12)19(31)17-13(21(25,26)27)8-4-9-14(17)22(28,29)30/h1-11H
InChIKeyDOSQWRAUNIDLKK-UHFFFAOYSA-N
XLogP7.70
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.20
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,6-bis(trifluoromethyl)phenyl]-[(2,6-dichlorobenzoyl)-phenylphosphoryl]methanone?
The IUPAC name of [2,6-bis(trifluoromethyl)phenyl]-[(2,6-dichlorobenzoyl)-phenylphosphoryl]methanone (CID 18514010) is [2,6-bis(trifluoromethyl)phenyl]-[(2,6-dichlorobenzoyl)-phenylphosphoryl]methanone.
What is the SMILES notation for [2,6-bis(trifluoromethyl)phenyl]-[(2,6-dichlorobenzoyl)-phenylphosphoryl]methanone?
The canonical SMILES for [2,6-bis(trifluoromethyl)phenyl]-[(2,6-dichlorobenzoyl)-phenylphosphoryl]methanone is O=C(c1c(Cl)cccc1Cl)P(=O)(C(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)c1ccccc1.
What is the InChIKey of [2,6-bis(trifluoromethyl)phenyl]-[(2,6-dichlorobenzoyl)-phenylphosphoryl]methanone?
The InChIKey is DOSQWRAUNIDLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11Cl2F6O3P/c23-15-10-5-11-16(24)18(15)20(32)34(33,12-6-2-1-3-7-12)19(31)17-13(21(25,26)27)8-4-9-14(17)22(28,29)30/h1-11H.
What are the key properties of [2,6-bis(trifluoromethyl)phenyl]-[(2,6-dichlorobenzoyl)-phenylphosphoryl]methanone?
[2,6-bis(trifluoromethyl)phenyl]-[(2,6-dichlorobenzoyl)-phenylphosphoryl]methanone has a molecular weight of 539.20 g/mol, XLogP of 7.70, 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]-[(2,6-dichlorobenzoyl)-phenylphosphoryl]methanone is sourced from PubChem (CID 18514010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).