1-[(2-chloro-1-fluoroethoxy)-propylphosphoryl]oxypropane

C8H17ClFO3P — CID 71385074

IUPAC1-[(2-chloro-1-fluoroethoxy)-propylphosphoryl]oxypropane
SMILESCCCOP(=O)(CCC)OC(F)CCl
InChIInChI=1S/C8H17ClFO3P/c1-3-5-12-14(11,6-4-2)13-8(10)7-9/h8H,3-7H2,1-2H3
InChIKeyKJEUFKJSKCVKIL-UHFFFAOYSA-N
MW246.65 g/mol
LogP3.57
Rot. Bonds8

About 1-[(2-chloro-1-fluoroethoxy)-propylphosphoryl]oxypropane

1-[(2-chloro-1-fluoroethoxy)-propylphosphoryl]oxypropane (PubChem CID 71385074) has the molecular formula C8H17ClFO3P and a molecular weight of 246.65 g/mol. Its IUPAC name is 1-[(2-chloro-1-fluoroethoxy)-propylphosphoryl]oxypropane.

Molecular Properties

Compound Name1-[(2-chloro-1-fluoroethoxy)-propylphosphoryl]oxypropane
PubChem CID71385074
Molecular FormulaC8H17ClFO3P
Molecular Weight246.65 g/mol
Exact Mass246.06
IUPAC Name1-[(2-chloro-1-fluoroethoxy)-propylphosphoryl]oxypropane
SMILESCCCOP(=O)(CCC)OC(F)CCl
InChIInChI=1S/C8H17ClFO3P/c1-3-5-12-14(11,6-4-2)13-8(10)7-9/h8H,3-7H2,1-2H3
InChIKeyKJEUFKJSKCVKIL-UHFFFAOYSA-N
XLogP3.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.65
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-1-fluoroethoxy)-propylphosphoryl]oxypropane?
The IUPAC name of 1-[(2-chloro-1-fluoroethoxy)-propylphosphoryl]oxypropane (CID 71385074) is 1-[(2-chloro-1-fluoroethoxy)-propylphosphoryl]oxypropane.
What is the SMILES notation for 1-[(2-chloro-1-fluoroethoxy)-propylphosphoryl]oxypropane?
The canonical SMILES for 1-[(2-chloro-1-fluoroethoxy)-propylphosphoryl]oxypropane is CCCOP(=O)(CCC)OC(F)CCl.
What is the InChIKey of 1-[(2-chloro-1-fluoroethoxy)-propylphosphoryl]oxypropane?
The InChIKey is KJEUFKJSKCVKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClFO3P/c1-3-5-12-14(11,6-4-2)13-8(10)7-9/h8H,3-7H2,1-2H3.
What are the key properties of 1-[(2-chloro-1-fluoroethoxy)-propylphosphoryl]oxypropane?
1-[(2-chloro-1-fluoroethoxy)-propylphosphoryl]oxypropane has a molecular weight of 246.65 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-1-fluoroethoxy)-propylphosphoryl]oxypropane is sourced from PubChem (CID 71385074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).