2-bromo-1-[butyl(propoxy)phosphoryl]oxy-4-fluorobenzene

C13H19BrFO3P — CID 6425613

IUPAC2-bromo-1-[butyl(propoxy)phosphoryl]oxy-4-fluorobenzene
SMILESCCCCP(=O)(OCCC)Oc1ccc(F)cc1Br
InChIInChI=1S/C13H19BrFO3P/c1-3-5-9-19(16,17-8-4-2)18-13-7-6-11(15)10-12(13)14/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyWCPBBTMQIUNUFC-UHFFFAOYSA-N
MW353.17 g/mol
LogP5.39
Rot. Bonds8

About 2-bromo-1-[butyl(propoxy)phosphoryl]oxy-4-fluorobenzene

2-bromo-1-[butyl(propoxy)phosphoryl]oxy-4-fluorobenzene (PubChem CID 6425613) has the molecular formula C13H19BrFO3P and a molecular weight of 353.17 g/mol. Its IUPAC name is 2-bromo-1-[butyl(propoxy)phosphoryl]oxy-4-fluorobenzene.

Molecular Properties

Compound Name2-bromo-1-[butyl(propoxy)phosphoryl]oxy-4-fluorobenzene
PubChem CID6425613
Molecular FormulaC13H19BrFO3P
Molecular Weight353.17 g/mol
Exact Mass352.02
IUPAC Name2-bromo-1-[butyl(propoxy)phosphoryl]oxy-4-fluorobenzene
SMILESCCCCP(=O)(OCCC)Oc1ccc(F)cc1Br
InChIInChI=1S/C13H19BrFO3P/c1-3-5-9-19(16,17-8-4-2)18-13-7-6-11(15)10-12(13)14/h6-7,10H,3-5,8-9H2,1-2H3
InChIKeyWCPBBTMQIUNUFC-UHFFFAOYSA-N
XLogP5.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.17
LogP ≤ 55.39
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-[butyl(propoxy)phosphoryl]oxy-4-fluorobenzene?
The IUPAC name of 2-bromo-1-[butyl(propoxy)phosphoryl]oxy-4-fluorobenzene (CID 6425613) is 2-bromo-1-[butyl(propoxy)phosphoryl]oxy-4-fluorobenzene.
What is the SMILES notation for 2-bromo-1-[butyl(propoxy)phosphoryl]oxy-4-fluorobenzene?
The canonical SMILES for 2-bromo-1-[butyl(propoxy)phosphoryl]oxy-4-fluorobenzene is CCCCP(=O)(OCCC)Oc1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-1-[butyl(propoxy)phosphoryl]oxy-4-fluorobenzene?
The InChIKey is WCPBBTMQIUNUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFO3P/c1-3-5-9-19(16,17-8-4-2)18-13-7-6-11(15)10-12(13)14/h6-7,10H,3-5,8-9H2,1-2H3.
What are the key properties of 2-bromo-1-[butyl(propoxy)phosphoryl]oxy-4-fluorobenzene?
2-bromo-1-[butyl(propoxy)phosphoryl]oxy-4-fluorobenzene has a molecular weight of 353.17 g/mol, XLogP of 5.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[butyl(propoxy)phosphoryl]oxy-4-fluorobenzene is sourced from PubChem (CID 6425613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).