4-bromo-1-diethoxyphosphoryl-2-fluorobenzene

C10H13BrFO3P — CID 164809758

IUPAC4-bromo-1-diethoxyphosphoryl-2-fluorobenzene
SMILESCCOP(=O)(OCC)c1ccc(Br)cc1F
InChIInChI=1S/C10H13BrFO3P/c1-3-14-16(13,15-4-2)10-6-5-8(11)7-9(10)12/h5-7H,3-4H2,1-2H3
InChIKeyPCTBYYVTAFFRLJ-UHFFFAOYSA-N
MW311.09 g/mol
LogP3.48
Rot. Bonds5

About 4-bromo-1-diethoxyphosphoryl-2-fluorobenzene

4-bromo-1-diethoxyphosphoryl-2-fluorobenzene (PubChem CID 164809758) has the molecular formula C10H13BrFO3P and a molecular weight of 311.09 g/mol. Its IUPAC name is 4-bromo-1-diethoxyphosphoryl-2-fluorobenzene.

Molecular Properties

Compound Name4-bromo-1-diethoxyphosphoryl-2-fluorobenzene
PubChem CID164809758
Molecular FormulaC10H13BrFO3P
Molecular Weight311.09 g/mol
Exact Mass309.98
IUPAC Name4-bromo-1-diethoxyphosphoryl-2-fluorobenzene
SMILESCCOP(=O)(OCC)c1ccc(Br)cc1F
InChIInChI=1S/C10H13BrFO3P/c1-3-14-16(13,15-4-2)10-6-5-8(11)7-9(10)12/h5-7H,3-4H2,1-2H3
InChIKeyPCTBYYVTAFFRLJ-UHFFFAOYSA-N
XLogP3.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.09
LogP ≤ 53.48
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 4-bromo-1-diethoxyphosphoryl-2-fluorobenzene?
The IUPAC name of 4-bromo-1-diethoxyphosphoryl-2-fluorobenzene (CID 164809758) is 4-bromo-1-diethoxyphosphoryl-2-fluorobenzene.
What is the SMILES notation for 4-bromo-1-diethoxyphosphoryl-2-fluorobenzene?
The canonical SMILES for 4-bromo-1-diethoxyphosphoryl-2-fluorobenzene is CCOP(=O)(OCC)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-1-diethoxyphosphoryl-2-fluorobenzene?
The InChIKey is PCTBYYVTAFFRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFO3P/c1-3-14-16(13,15-4-2)10-6-5-8(11)7-9(10)12/h5-7H,3-4H2,1-2H3.
What are the key properties of 4-bromo-1-diethoxyphosphoryl-2-fluorobenzene?
4-bromo-1-diethoxyphosphoryl-2-fluorobenzene has a molecular weight of 311.09 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-diethoxyphosphoryl-2-fluorobenzene is sourced from PubChem (CID 164809758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).