2-bromo-1-diethoxyphosphoryl-4-(trifluoromethyl)benzene

C11H13BrF3O3P — CID 166609883

IUPAC2-bromo-1-diethoxyphosphoryl-4-(trifluoromethyl)benzene
SMILESCCOP(=O)(OCC)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C11H13BrF3O3P/c1-3-17-19(16,18-4-2)10-6-5-8(7-9(10)12)11(13,14)15/h5-7H,3-4H2,1-2H3
InChIKeyVBVNEZDIOHMOGQ-UHFFFAOYSA-N
MW361.09 g/mol
LogP4.36
Rot. Bonds5

About 2-bromo-1-diethoxyphosphoryl-4-(trifluoromethyl)benzene

2-bromo-1-diethoxyphosphoryl-4-(trifluoromethyl)benzene (PubChem CID 166609883) has the molecular formula C11H13BrF3O3P and a molecular weight of 361.09 g/mol. Its IUPAC name is 2-bromo-1-diethoxyphosphoryl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-bromo-1-diethoxyphosphoryl-4-(trifluoromethyl)benzene
PubChem CID166609883
Molecular FormulaC11H13BrF3O3P
Molecular Weight361.09 g/mol
Exact Mass359.97
IUPAC Name2-bromo-1-diethoxyphosphoryl-4-(trifluoromethyl)benzene
SMILESCCOP(=O)(OCC)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C11H13BrF3O3P/c1-3-17-19(16,18-4-2)10-6-5-8(7-9(10)12)11(13,14)15/h5-7H,3-4H2,1-2H3
InChIKeyVBVNEZDIOHMOGQ-UHFFFAOYSA-N
XLogP4.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.09
LogP ≤ 54.36
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-bromo-1-diethoxyphosphoryl-4-(trifluoromethyl)benzene?
The IUPAC name of 2-bromo-1-diethoxyphosphoryl-4-(trifluoromethyl)benzene (CID 166609883) is 2-bromo-1-diethoxyphosphoryl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-bromo-1-diethoxyphosphoryl-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-bromo-1-diethoxyphosphoryl-4-(trifluoromethyl)benzene is CCOP(=O)(OCC)c1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-1-diethoxyphosphoryl-4-(trifluoromethyl)benzene?
The InChIKey is VBVNEZDIOHMOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3O3P/c1-3-17-19(16,18-4-2)10-6-5-8(7-9(10)12)11(13,14)15/h5-7H,3-4H2,1-2H3.
What are the key properties of 2-bromo-1-diethoxyphosphoryl-4-(trifluoromethyl)benzene?
2-bromo-1-diethoxyphosphoryl-4-(trifluoromethyl)benzene has a molecular weight of 361.09 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-diethoxyphosphoryl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 166609883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).