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

C19H31BrFO3P — CID 6425620

IUPAC2-bromo-1-[butyl(nonoxy)phosphoryl]oxy-4-fluorobenzene
SMILESCCCCCCCCCOP(=O)(CCCC)Oc1ccc(F)cc1Br
InChIInChI=1S/C19H31BrFO3P/c1-3-5-7-8-9-10-11-14-23-25(22,15-6-4-2)24-19-13-12-17(21)16-18(19)20/h12-13,16H,3-11,14-15H2,1-2H3
InChIKeyOAGRNHUQLTXDIQ-UHFFFAOYSA-N
MW437.33 g/mol
LogP7.73
Rot. Bonds14

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

2-bromo-1-[butyl(nonoxy)phosphoryl]oxy-4-fluorobenzene (PubChem CID 6425620) has the molecular formula C19H31BrFO3P and a molecular weight of 437.33 g/mol. Its IUPAC name is 2-bromo-1-[butyl(nonoxy)phosphoryl]oxy-4-fluorobenzene.

Molecular Properties

Compound Name2-bromo-1-[butyl(nonoxy)phosphoryl]oxy-4-fluorobenzene
PubChem CID6425620
Molecular FormulaC19H31BrFO3P
Molecular Weight437.33 g/mol
Exact Mass436.12
IUPAC Name2-bromo-1-[butyl(nonoxy)phosphoryl]oxy-4-fluorobenzene
SMILESCCCCCCCCCOP(=O)(CCCC)Oc1ccc(F)cc1Br
InChIInChI=1S/C19H31BrFO3P/c1-3-5-7-8-9-10-11-14-23-25(22,15-6-4-2)24-19-13-12-17(21)16-18(19)20/h12-13,16H,3-11,14-15H2,1-2H3
InChIKeyOAGRNHUQLTXDIQ-UHFFFAOYSA-N
XLogP7.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.33
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[butyl(nonoxy)phosphoryl]oxy-4-fluorobenzene?
The IUPAC name of 2-bromo-1-[butyl(nonoxy)phosphoryl]oxy-4-fluorobenzene (CID 6425620) is 2-bromo-1-[butyl(nonoxy)phosphoryl]oxy-4-fluorobenzene.
What is the SMILES notation for 2-bromo-1-[butyl(nonoxy)phosphoryl]oxy-4-fluorobenzene?
The canonical SMILES for 2-bromo-1-[butyl(nonoxy)phosphoryl]oxy-4-fluorobenzene is CCCCCCCCCOP(=O)(CCCC)Oc1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-1-[butyl(nonoxy)phosphoryl]oxy-4-fluorobenzene?
The InChIKey is OAGRNHUQLTXDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BrFO3P/c1-3-5-7-8-9-10-11-14-23-25(22,15-6-4-2)24-19-13-12-17(21)16-18(19)20/h12-13,16H,3-11,14-15H2,1-2H3.
What are the key properties of 2-bromo-1-[butyl(nonoxy)phosphoryl]oxy-4-fluorobenzene?
2-bromo-1-[butyl(nonoxy)phosphoryl]oxy-4-fluorobenzene has a molecular weight of 437.33 g/mol, XLogP of 7.73, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[butyl(nonoxy)phosphoryl]oxy-4-fluorobenzene is sourced from PubChem (CID 6425620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).