2-dimethoxyphosphoryl-3,3-difluoro-2-(trifluoromethyl)oxirane

C5H6F5O4P — CID 12829625

IUPAC2-dimethoxyphosphoryl-3,3-difluoro-2-(trifluoromethyl)oxirane
SMILESCOP(=O)(OC)C1(C(F)(F)F)OC1(F)F
InChIInChI=1S/C5H6F5O4P/c1-12-15(11,13-2)3(4(6,7)8)5(9,10)14-3/h1-2H3
InChIKeyBKHYCRAGFWUYPN-UHFFFAOYSA-N
MW256.06 g/mol
LogP2.35
Rot. Bonds3

About 2-dimethoxyphosphoryl-3,3-difluoro-2-(trifluoromethyl)oxirane

2-dimethoxyphosphoryl-3,3-difluoro-2-(trifluoromethyl)oxirane (PubChem CID 12829625) has the molecular formula C5H6F5O4P and a molecular weight of 256.06 g/mol. Its IUPAC name is 2-dimethoxyphosphoryl-3,3-difluoro-2-(trifluoromethyl)oxirane.

Molecular Properties

Compound Name2-dimethoxyphosphoryl-3,3-difluoro-2-(trifluoromethyl)oxirane
PubChem CID12829625
Molecular FormulaC5H6F5O4P
Molecular Weight256.06 g/mol
Exact Mass255.99
IUPAC Name2-dimethoxyphosphoryl-3,3-difluoro-2-(trifluoromethyl)oxirane
SMILESCOP(=O)(OC)C1(C(F)(F)F)OC1(F)F
InChIInChI=1S/C5H6F5O4P/c1-12-15(11,13-2)3(4(6,7)8)5(9,10)14-3/h1-2H3
InChIKeyBKHYCRAGFWUYPN-UHFFFAOYSA-N
XLogP2.35
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.06
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-dimethoxyphosphoryl-3,3-difluoro-2-(trifluoromethyl)oxirane?
The IUPAC name of 2-dimethoxyphosphoryl-3,3-difluoro-2-(trifluoromethyl)oxirane (CID 12829625) is 2-dimethoxyphosphoryl-3,3-difluoro-2-(trifluoromethyl)oxirane.
What is the SMILES notation for 2-dimethoxyphosphoryl-3,3-difluoro-2-(trifluoromethyl)oxirane?
The canonical SMILES for 2-dimethoxyphosphoryl-3,3-difluoro-2-(trifluoromethyl)oxirane is COP(=O)(OC)C1(C(F)(F)F)OC1(F)F.
What is the InChIKey of 2-dimethoxyphosphoryl-3,3-difluoro-2-(trifluoromethyl)oxirane?
The InChIKey is BKHYCRAGFWUYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F5O4P/c1-12-15(11,13-2)3(4(6,7)8)5(9,10)14-3/h1-2H3.
What are the key properties of 2-dimethoxyphosphoryl-3,3-difluoro-2-(trifluoromethyl)oxirane?
2-dimethoxyphosphoryl-3,3-difluoro-2-(trifluoromethyl)oxirane has a molecular weight of 256.06 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dimethoxyphosphoryl-3,3-difluoro-2-(trifluoromethyl)oxirane is sourced from PubChem (CID 12829625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).