[2-(2-bromophenyl)-4-ethyl-3-(trifluoromethyl)phenoxy]-hydroxy-oxophosphanium

C15H12BrF3O3P+ — CID 70566339

IUPAC[2-(2-bromophenyl)-4-ethyl-3-(trifluoromethyl)phenoxy]-hydroxy-oxophosphanium
SMILESCCc1ccc(O[P+](=O)O)c(-c2ccccc2Br)c1C(F)(F)F
InChIInChI=1S/C15H11BrF3O3P/c1-2-9-7-8-12(22-23(20)21)13(14(9)15(17,18)19)10-5-3-4-6-11(10)16/h3-8H,2H2,1H3/p+1
InChIKeyCSWGSDMRTJGRLY-UHFFFAOYSA-O
MW408.13 g/mol
LogP5.73
Rot. Bonds4

About [2-(2-bromophenyl)-4-ethyl-3-(trifluoromethyl)phenoxy]-hydroxy-oxophosphanium

[2-(2-bromophenyl)-4-ethyl-3-(trifluoromethyl)phenoxy]-hydroxy-oxophosphanium (PubChem CID 70566339) has the molecular formula C15H12BrF3O3P+ and a molecular weight of 408.13 g/mol. Its IUPAC name is [2-(2-bromophenyl)-4-ethyl-3-(trifluoromethyl)phenoxy]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[2-(2-bromophenyl)-4-ethyl-3-(trifluoromethyl)phenoxy]-hydroxy-oxophosphanium
PubChem CID70566339
Molecular FormulaC15H12BrF3O3P+
Molecular Weight408.13 g/mol
Exact Mass406.97
IUPAC Name[2-(2-bromophenyl)-4-ethyl-3-(trifluoromethyl)phenoxy]-hydroxy-oxophosphanium
SMILESCCc1ccc(O[P+](=O)O)c(-c2ccccc2Br)c1C(F)(F)F
InChIInChI=1S/C15H11BrF3O3P/c1-2-9-7-8-12(22-23(20)21)13(14(9)15(17,18)19)10-5-3-4-6-11(10)16/h3-8H,2H2,1H3/p+1
InChIKeyCSWGSDMRTJGRLY-UHFFFAOYSA-O
XLogP5.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.13
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2-bromophenyl)-4-ethyl-3-(trifluoromethyl)phenoxy]-hydroxy-oxophosphanium?
The IUPAC name of [2-(2-bromophenyl)-4-ethyl-3-(trifluoromethyl)phenoxy]-hydroxy-oxophosphanium (CID 70566339) is [2-(2-bromophenyl)-4-ethyl-3-(trifluoromethyl)phenoxy]-hydroxy-oxophosphanium.
What is the SMILES notation for [2-(2-bromophenyl)-4-ethyl-3-(trifluoromethyl)phenoxy]-hydroxy-oxophosphanium?
The canonical SMILES for [2-(2-bromophenyl)-4-ethyl-3-(trifluoromethyl)phenoxy]-hydroxy-oxophosphanium is CCc1ccc(O[P+](=O)O)c(-c2ccccc2Br)c1C(F)(F)F.
What is the InChIKey of [2-(2-bromophenyl)-4-ethyl-3-(trifluoromethyl)phenoxy]-hydroxy-oxophosphanium?
The InChIKey is CSWGSDMRTJGRLY-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H11BrF3O3P/c1-2-9-7-8-12(22-23(20)21)13(14(9)15(17,18)19)10-5-3-4-6-11(10)16/h3-8H,2H2,1H3/p+1.
What are the key properties of [2-(2-bromophenyl)-4-ethyl-3-(trifluoromethyl)phenoxy]-hydroxy-oxophosphanium?
[2-(2-bromophenyl)-4-ethyl-3-(trifluoromethyl)phenoxy]-hydroxy-oxophosphanium has a molecular weight of 408.13 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromophenyl)-4-ethyl-3-(trifluoromethyl)phenoxy]-hydroxy-oxophosphanium is sourced from PubChem (CID 70566339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).