(2-chloro-1-fluoroethyl)-propan-2-ylperoxyphosphinic acid

C5H11ClFO4P — CID 172740863

IUPAC(2-chloro-1-fluoroethyl)-propan-2-ylperoxyphosphinic acid
SMILESCC(C)OOP(=O)(O)C(F)CCl
InChIInChI=1S/C5H11ClFO4P/c1-4(2)10-11-12(8,9)5(7)3-6/h4-5H,3H2,1-2H3,(H,8,9)
InChIKeyJBSWJXISWPGPQP-UHFFFAOYSA-N
MW220.56 g/mol
LogP2.06
Rot. Bonds5

About (2-chloro-1-fluoroethyl)-propan-2-ylperoxyphosphinic acid

(2-chloro-1-fluoroethyl)-propan-2-ylperoxyphosphinic acid (PubChem CID 172740863) has the molecular formula C5H11ClFO4P and a molecular weight of 220.56 g/mol. Its IUPAC name is (2-chloro-1-fluoroethyl)-propan-2-ylperoxyphosphinic acid.

Molecular Properties

Compound Name(2-chloro-1-fluoroethyl)-propan-2-ylperoxyphosphinic acid
PubChem CID172740863
Molecular FormulaC5H11ClFO4P
Molecular Weight220.56 g/mol
Exact Mass220.01
IUPAC Name(2-chloro-1-fluoroethyl)-propan-2-ylperoxyphosphinic acid
SMILESCC(C)OOP(=O)(O)C(F)CCl
InChIInChI=1S/C5H11ClFO4P/c1-4(2)10-11-12(8,9)5(7)3-6/h4-5H,3H2,1-2H3,(H,8,9)
InChIKeyJBSWJXISWPGPQP-UHFFFAOYSA-N
XLogP2.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.56
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-1-fluoroethyl)-propan-2-ylperoxyphosphinic acid?
The IUPAC name of (2-chloro-1-fluoroethyl)-propan-2-ylperoxyphosphinic acid (CID 172740863) is (2-chloro-1-fluoroethyl)-propan-2-ylperoxyphosphinic acid.
What is the SMILES notation for (2-chloro-1-fluoroethyl)-propan-2-ylperoxyphosphinic acid?
The canonical SMILES for (2-chloro-1-fluoroethyl)-propan-2-ylperoxyphosphinic acid is CC(C)OOP(=O)(O)C(F)CCl.
What is the InChIKey of (2-chloro-1-fluoroethyl)-propan-2-ylperoxyphosphinic acid?
The InChIKey is JBSWJXISWPGPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11ClFO4P/c1-4(2)10-11-12(8,9)5(7)3-6/h4-5H,3H2,1-2H3,(H,8,9).
What are the key properties of (2-chloro-1-fluoroethyl)-propan-2-ylperoxyphosphinic acid?
(2-chloro-1-fluoroethyl)-propan-2-ylperoxyphosphinic acid has a molecular weight of 220.56 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-1-fluoroethyl)-propan-2-ylperoxyphosphinic acid is sourced from PubChem (CID 172740863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).