1-[2-bromoethyl(ethyl)phosphoryl]oxybutane

C8H18BrO2P — CID 71444655

IUPAC1-[2-bromoethyl(ethyl)phosphoryl]oxybutane
SMILESCCCCOP(=O)(CC)CCBr
InChIInChI=1S/C8H18BrO2P/c1-3-5-7-11-12(10,4-2)8-6-9/h3-8H2,1-2H3
InChIKeyKZILHOURSGFKTF-UHFFFAOYSA-N
MW257.11 g/mol
LogP3.50
Rot. Bonds7

About 1-[2-bromoethyl(ethyl)phosphoryl]oxybutane

1-[2-bromoethyl(ethyl)phosphoryl]oxybutane (PubChem CID 71444655) has the molecular formula C8H18BrO2P and a molecular weight of 257.11 g/mol. Its IUPAC name is 1-[2-bromoethyl(ethyl)phosphoryl]oxybutane.

Molecular Properties

Compound Name1-[2-bromoethyl(ethyl)phosphoryl]oxybutane
PubChem CID71444655
Molecular FormulaC8H18BrO2P
Molecular Weight257.11 g/mol
Exact Mass256.02
IUPAC Name1-[2-bromoethyl(ethyl)phosphoryl]oxybutane
SMILESCCCCOP(=O)(CC)CCBr
InChIInChI=1S/C8H18BrO2P/c1-3-5-7-11-12(10,4-2)8-6-9/h3-8H2,1-2H3
InChIKeyKZILHOURSGFKTF-UHFFFAOYSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.11
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[butoxy(ethyl)phosphoryl]ethoxy]butane
CID 87380274
1-[ethyl(octyl)phosphoryl]oxyoctane
CID 174639586
1,3-bis(diethylphosphoryloxy)propane
CID 23081880
europium;tributyl phosphate
CID 90187569
butoxy(ethyl)phosphinic acid
CID 71353007
magnesium dibutyl phosphate
CID 21400580
[butoxy(hexyl)phosphoryl]methanol
CID 86752200
terbium;tributyl phosphate
CID 90187591
tributyl phosphate;trihydrochloride
CID 173157313
butyl propyl phosphate;nickel
CID 88805143
1-[butyl(2,2,2-trifluoroethyl)phosphoryl]oxybutane
CID 87128383
bis(2-bromoethyl) undecyl phosphate
CID 54074292

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromoethyl(ethyl)phosphoryl]oxybutane?
The IUPAC name of 1-[2-bromoethyl(ethyl)phosphoryl]oxybutane (CID 71444655) is 1-[2-bromoethyl(ethyl)phosphoryl]oxybutane.
What is the SMILES notation for 1-[2-bromoethyl(ethyl)phosphoryl]oxybutane?
The canonical SMILES for 1-[2-bromoethyl(ethyl)phosphoryl]oxybutane is CCCCOP(=O)(CC)CCBr.
What is the InChIKey of 1-[2-bromoethyl(ethyl)phosphoryl]oxybutane?
The InChIKey is KZILHOURSGFKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18BrO2P/c1-3-5-7-11-12(10,4-2)8-6-9/h3-8H2,1-2H3.
What are the key properties of 1-[2-bromoethyl(ethyl)phosphoryl]oxybutane?
1-[2-bromoethyl(ethyl)phosphoryl]oxybutane has a molecular weight of 257.11 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromoethyl(ethyl)phosphoryl]oxybutane is sourced from PubChem (CID 71444655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).