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

C22H11Br2F6O3P — CID 18515048

IUPAC[2,6-bis(trifluoromethyl)phenyl]-[(2,6-dibromobenzoyl)-phenylphosphoryl]methanone
SMILESO=C(c1c(Br)cccc1Br)P(=O)(C(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)c1ccccc1
InChIInChI=1S/C22H11Br2F6O3P/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
InChIKeyDMRWYCDLSFVLGZ-UHFFFAOYSA-N
MW628.10 g/mol
LogP7.92
Rot. Bonds5

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

[2,6-bis(trifluoromethyl)phenyl]-[(2,6-dibromobenzoyl)-phenylphosphoryl]methanone (PubChem CID 18515048) has the molecular formula C22H11Br2F6O3P and a molecular weight of 628.10 g/mol. Its IUPAC name is [2,6-bis(trifluoromethyl)phenyl]-[(2,6-dibromobenzoyl)-phenylphosphoryl]methanone.

Molecular Properties

Compound Name[2,6-bis(trifluoromethyl)phenyl]-[(2,6-dibromobenzoyl)-phenylphosphoryl]methanone
PubChem CID18515048
Molecular FormulaC22H11Br2F6O3P
Molecular Weight628.10 g/mol
Exact Mass625.87
IUPAC Name[2,6-bis(trifluoromethyl)phenyl]-[(2,6-dibromobenzoyl)-phenylphosphoryl]methanone
SMILESO=C(c1c(Br)cccc1Br)P(=O)(C(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)c1ccccc1
InChIInChI=1S/C22H11Br2F6O3P/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
InChIKeyDMRWYCDLSFVLGZ-UHFFFAOYSA-N
XLogP7.92
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.10
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[2-bromo-6-(trifluoromethyl)phenyl]ethanone
CID 117452873
methyl 2-bromo-6-(trifluoromethyl)benzoate
CID 46311085
2-bromo-N-propan-2-yl-6-(trifluoromethyl)benzamide
CID 155906671
[2,6-bis(trifluoromethyl)phenyl]-[hexyl(phenyl)phosphoryl]methanone
CID 18514315
2-bromo-6-[2-(trifluoromethyl)phenoxy]benzoic acid
CID 114888536
1-bromo-2-(trifluoromethyl)benzene;phenol
CID 174917942
2,6-bis(trifluoromethyl)benzoate
CID 6927052
1-diphenylphosphoryl-2-(trifluoromethyl)benzene
CID 5232149
3-[2-bromo-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 131869163
2-diphenylphosphoryl-1-[2-diphenylphosphoryl-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzene
CID 15256717
2,6-bis(trifluoromethyl)benzoate;copper(1+)
CID 118193497
2,6-bis(trichloromethyl)benzoic acid;2,6-bis(trifluoromethyl)benzoic acid
CID 159936045

Frequently Asked Questions

What is the IUPAC name of [2,6-bis(trifluoromethyl)phenyl]-[(2,6-dibromobenzoyl)-phenylphosphoryl]methanone?
The IUPAC name of [2,6-bis(trifluoromethyl)phenyl]-[(2,6-dibromobenzoyl)-phenylphosphoryl]methanone (CID 18515048) is [2,6-bis(trifluoromethyl)phenyl]-[(2,6-dibromobenzoyl)-phenylphosphoryl]methanone.
What is the SMILES notation for [2,6-bis(trifluoromethyl)phenyl]-[(2,6-dibromobenzoyl)-phenylphosphoryl]methanone?
The canonical SMILES for [2,6-bis(trifluoromethyl)phenyl]-[(2,6-dibromobenzoyl)-phenylphosphoryl]methanone is O=C(c1c(Br)cccc1Br)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-dibromobenzoyl)-phenylphosphoryl]methanone?
The InChIKey is DMRWYCDLSFVLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11Br2F6O3P/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-dibromobenzoyl)-phenylphosphoryl]methanone?
[2,6-bis(trifluoromethyl)phenyl]-[(2,6-dibromobenzoyl)-phenylphosphoryl]methanone has a molecular weight of 628.10 g/mol, XLogP of 7.92, 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-dibromobenzoyl)-phenylphosphoryl]methanone is sourced from PubChem (CID 18515048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).