SJDVCNSZOFCAOA-UHFFFAOYSA-N

C7H13F2O5P — CID 13464943

IUPACmethyl 2-diethoxyphosphoryl-2,2-difluoroacetate
SMILESCCOP(=O)(OCC)C(F)(F)C(=O)OC
InChIInChI=1S/C7H13F2O5P/c1-4-13-15(11,14-5-2)7(8,9)6(10)12-3/h4-5H2,1-3H3
InChIKeySJDVCNSZOFCAOA-UHFFFAOYSA-N
MW246.15 g/mol
LogP2.02
Rot. Bonds6

About SJDVCNSZOFCAOA-UHFFFAOYSA-N

SJDVCNSZOFCAOA-UHFFFAOYSA-N (PubChem CID 13464943) has the molecular formula C7H13F2O5P and a molecular weight of 246.15 g/mol. Its IUPAC name is methyl 2-diethoxyphosphoryl-2,2-difluoroacetate.

Molecular Properties

Compound NameSJDVCNSZOFCAOA-UHFFFAOYSA-N
PubChem CID13464943
Molecular FormulaC7H13F2O5P
Molecular Weight246.15 g/mol
Exact Mass246.05
IUPAC Namemethyl 2-diethoxyphosphoryl-2,2-difluoroacetate
SMILESCCOP(=O)(OCC)C(F)(F)C(=O)OC
InChIInChI=1S/C7H13F2O5P/c1-4-13-15(11,14-5-2)7(8,9)6(10)12-3/h4-5H2,1-3H3
InChIKeySJDVCNSZOFCAOA-UHFFFAOYSA-N
XLogP2.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.15
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of SJDVCNSZOFCAOA-UHFFFAOYSA-N?
The IUPAC name of SJDVCNSZOFCAOA-UHFFFAOYSA-N (CID 13464943) is methyl 2-diethoxyphosphoryl-2,2-difluoroacetate.
What is the SMILES notation for SJDVCNSZOFCAOA-UHFFFAOYSA-N?
The canonical SMILES for SJDVCNSZOFCAOA-UHFFFAOYSA-N is CCOP(=O)(OCC)C(F)(F)C(=O)OC.
What is the InChIKey of SJDVCNSZOFCAOA-UHFFFAOYSA-N?
The InChIKey is SJDVCNSZOFCAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2O5P/c1-4-13-15(11,14-5-2)7(8,9)6(10)12-3/h4-5H2,1-3H3.
What are the key properties of SJDVCNSZOFCAOA-UHFFFAOYSA-N?
SJDVCNSZOFCAOA-UHFFFAOYSA-N has a molecular weight of 246.15 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for SJDVCNSZOFCAOA-UHFFFAOYSA-N is sourced from PubChem (CID 13464943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).