1-[fluoro(propoxy)phosphoryl]oxybutane

C7H16FO3P — CID 87128198

IUPAC1-[fluoro(propoxy)phosphoryl]oxybutane
SMILESCCCCOP(=O)(F)OCCC
InChIInChI=1S/C7H16FO3P/c1-3-5-7-11-12(8,9)10-6-4-2/h3-7H2,1-2H3
InChIKeyXBJDOSRFYJAMGX-UHFFFAOYSA-N
MW198.17 g/mol
LogP3.31
Rot. Bonds7

About 1-[fluoro(propoxy)phosphoryl]oxybutane

1-[fluoro(propoxy)phosphoryl]oxybutane (PubChem CID 87128198) has the molecular formula C7H16FO3P and a molecular weight of 198.17 g/mol. Its IUPAC name is 1-[fluoro(propoxy)phosphoryl]oxybutane.

Molecular Properties

Compound Name1-[fluoro(propoxy)phosphoryl]oxybutane
PubChem CID87128198
Molecular FormulaC7H16FO3P
Molecular Weight198.17 g/mol
Exact Mass198.08
IUPAC Name1-[fluoro(propoxy)phosphoryl]oxybutane
SMILESCCCCOP(=O)(F)OCCC
InChIInChI=1S/C7H16FO3P/c1-3-5-7-11-12(8,9)10-6-4-2/h3-7H2,1-2H3
InChIKeyXBJDOSRFYJAMGX-UHFFFAOYSA-N
XLogP3.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 53.31
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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Related Compounds

Tributyl Phosphate
CID 31357
Diisopropyl Fluorophosphate
CID 5936
Dibutyl hydrogen phosphite
CID 6327349
Diethyl fluorophosphate
CID 67752
Phosphoric acid, butyl diethyl ester
CID 75956
Dibutyl methylphosphonate
CID 16994
Phosphoric acid, dibutyl methyl ester
CID 81655
Phosphorochloridic acid, dibutyl ester
CID 94784
Pentyl methylphosphonofluoridate
CID 518769
Propyl Ethylphosphonofluoridate
CID 520458
Butyl methylphosphonofluoridate
CID 520724
Propyl methylphosphonofluoridate
CID 522613

Frequently Asked Questions

What is the IUPAC name of 1-[fluoro(propoxy)phosphoryl]oxybutane?
The IUPAC name of 1-[fluoro(propoxy)phosphoryl]oxybutane (CID 87128198) is 1-[fluoro(propoxy)phosphoryl]oxybutane.
What is the SMILES notation for 1-[fluoro(propoxy)phosphoryl]oxybutane?
The canonical SMILES for 1-[fluoro(propoxy)phosphoryl]oxybutane is CCCCOP(=O)(F)OCCC.
What is the InChIKey of 1-[fluoro(propoxy)phosphoryl]oxybutane?
The InChIKey is XBJDOSRFYJAMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16FO3P/c1-3-5-7-11-12(8,9)10-6-4-2/h3-7H2,1-2H3.
What are the key properties of 1-[fluoro(propoxy)phosphoryl]oxybutane?
1-[fluoro(propoxy)phosphoryl]oxybutane has a molecular weight of 198.17 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[fluoro(propoxy)phosphoryl]oxybutane is sourced from PubChem (CID 87128198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).