2-[[chloro(prop-2-enoxy)phosphoryl]peroxymethyl]-3,3,3-trifluoroprop-1-ene

C7H9ClF3O4P — CID 175871020

IUPAC2-[[chloro(prop-2-enoxy)phosphoryl]peroxymethyl]-3,3,3-trifluoroprop-1-ene
SMILESC=CCOP(=O)(Cl)OOCC(=C)C(F)(F)F
InChIInChI=1S/C7H9ClF3O4P/c1-3-4-14-16(8,12)15-13-5-6(2)7(9,10)11/h3H,1-2,4-5H2
InChIKeyKRALLHZSQTXMKV-UHFFFAOYSA-N
MW280.57 g/mol
LogP3.60
Rot. Bonds7

About 2-[[chloro(prop-2-enoxy)phosphoryl]peroxymethyl]-3,3,3-trifluoroprop-1-ene

2-[[chloro(prop-2-enoxy)phosphoryl]peroxymethyl]-3,3,3-trifluoroprop-1-ene (PubChem CID 175871020) has the molecular formula C7H9ClF3O4P and a molecular weight of 280.57 g/mol. Its IUPAC name is 2-[[chloro(prop-2-enoxy)phosphoryl]peroxymethyl]-3,3,3-trifluoroprop-1-ene.

Molecular Properties

Compound Name2-[[chloro(prop-2-enoxy)phosphoryl]peroxymethyl]-3,3,3-trifluoroprop-1-ene
PubChem CID175871020
Molecular FormulaC7H9ClF3O4P
Molecular Weight280.57 g/mol
Exact Mass279.99
IUPAC Name2-[[chloro(prop-2-enoxy)phosphoryl]peroxymethyl]-3,3,3-trifluoroprop-1-ene
SMILESC=CCOP(=O)(Cl)OOCC(=C)C(F)(F)F
InChIInChI=1S/C7H9ClF3O4P/c1-3-4-14-16(8,12)15-13-5-6(2)7(9,10)11/h3H,1-2,4-5H2
InChIKeyKRALLHZSQTXMKV-UHFFFAOYSA-N
XLogP3.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.57
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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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Related Compounds

disodium;prop-2-enyl phosphate
CID 87157623
methane;prop-2-enyl dihydrogen phosphate
CID 87755414
zinc prop-2-enyl phosphate
CID 87515855
carbonochloridic acid;prop-2-enyl dihydrogen phosphate
CID 174647685
[2-ethyl-4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)butyl] prop-2-enyl hydrogen phosphate
CID 175473325
3,3,3-trifluoro-2-(fluoromethyl)prop-1-ene
CID 20793151
2-bis(prop-2-enoxy)phosphorylprop-2-enoic acid
CID 19024375
4-dichlorophosphoryl-4,4-difluorobut-1-ene
CID 146291479
trisodium;hydride;phosphoric acid;prop-2-enyl dihydrogen phosphate
CID 174828958
1-bis(prop-2-enoxy)phosphorylprop-2-en-1-one
CID 141060498
nickel;prop-2-enyl 2,2,2-trifluoroacetate
CID 88780784
palladium;prop-2-enyl 2,2,2-trifluoroacetate
CID 175036312

Frequently Asked Questions

What is the IUPAC name of 2-[[chloro(prop-2-enoxy)phosphoryl]peroxymethyl]-3,3,3-trifluoroprop-1-ene?
The IUPAC name of 2-[[chloro(prop-2-enoxy)phosphoryl]peroxymethyl]-3,3,3-trifluoroprop-1-ene (CID 175871020) is 2-[[chloro(prop-2-enoxy)phosphoryl]peroxymethyl]-3,3,3-trifluoroprop-1-ene.
What is the SMILES notation for 2-[[chloro(prop-2-enoxy)phosphoryl]peroxymethyl]-3,3,3-trifluoroprop-1-ene?
The canonical SMILES for 2-[[chloro(prop-2-enoxy)phosphoryl]peroxymethyl]-3,3,3-trifluoroprop-1-ene is C=CCOP(=O)(Cl)OOCC(=C)C(F)(F)F.
What is the InChIKey of 2-[[chloro(prop-2-enoxy)phosphoryl]peroxymethyl]-3,3,3-trifluoroprop-1-ene?
The InChIKey is KRALLHZSQTXMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClF3O4P/c1-3-4-14-16(8,12)15-13-5-6(2)7(9,10)11/h3H,1-2,4-5H2.
What are the key properties of 2-[[chloro(prop-2-enoxy)phosphoryl]peroxymethyl]-3,3,3-trifluoroprop-1-ene?
2-[[chloro(prop-2-enoxy)phosphoryl]peroxymethyl]-3,3,3-trifluoroprop-1-ene has a molecular weight of 280.57 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[chloro(prop-2-enoxy)phosphoryl]peroxymethyl]-3,3,3-trifluoroprop-1-ene is sourced from PubChem (CID 175871020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).