2,2-difluoro-3-(1-methoxy-2-methylpropoxy)propanoate

C8H13F2O4- — CID 164746366

IUPAC2,2-difluoro-3-(1-methoxy-2-methylpropoxy)propanoate
SMILESCOC(OCC(F)(F)C(=O)[O-])C(C)C
InChIInChI=1S/C8H14F2O4/c1-5(2)6(13-3)14-4-8(9,10)7(11)12/h5-6H,4H2,1-3H3,(H,11,12)/p-1
InChIKeyULPPVAPWMYPRDU-UHFFFAOYSA-M
MW211.18 g/mol
LogP0.02
Rot. Bonds6

About 2,2-difluoro-3-(1-methoxy-2-methylpropoxy)propanoate

2,2-difluoro-3-(1-methoxy-2-methylpropoxy)propanoate (PubChem CID 164746366) has the molecular formula C8H13F2O4- and a molecular weight of 211.18 g/mol. Its IUPAC name is 2,2-difluoro-3-(1-methoxy-2-methylpropoxy)propanoate.

Molecular Properties

Compound Name2,2-difluoro-3-(1-methoxy-2-methylpropoxy)propanoate
PubChem CID164746366
Molecular FormulaC8H13F2O4-
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Name2,2-difluoro-3-(1-methoxy-2-methylpropoxy)propanoate
SMILESCOC(OCC(F)(F)C(=O)[O-])C(C)C
InChIInChI=1S/C8H14F2O4/c1-5(2)6(13-3)14-4-8(9,10)7(11)12/h5-6H,4H2,1-3H3,(H,11,12)/p-1
InChIKeyULPPVAPWMYPRDU-UHFFFAOYSA-M
XLogP0.02
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,2-difluoro-3-(1-methoxy-2-methylpropoxy)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(1-methoxy-2-methylpropoxy)propanoate?
The IUPAC name of 2,2-difluoro-3-(1-methoxy-2-methylpropoxy)propanoate (CID 164746366) is 2,2-difluoro-3-(1-methoxy-2-methylpropoxy)propanoate.
What is the SMILES notation for 2,2-difluoro-3-(1-methoxy-2-methylpropoxy)propanoate?
The canonical SMILES for 2,2-difluoro-3-(1-methoxy-2-methylpropoxy)propanoate is COC(OCC(F)(F)C(=O)[O-])C(C)C.
What is the InChIKey of 2,2-difluoro-3-(1-methoxy-2-methylpropoxy)propanoate?
The InChIKey is ULPPVAPWMYPRDU-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H14F2O4/c1-5(2)6(13-3)14-4-8(9,10)7(11)12/h5-6H,4H2,1-3H3,(H,11,12)/p-1.
What are the key properties of 2,2-difluoro-3-(1-methoxy-2-methylpropoxy)propanoate?
2,2-difluoro-3-(1-methoxy-2-methylpropoxy)propanoate has a molecular weight of 211.18 g/mol, XLogP of 0.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(1-methoxy-2-methylpropoxy)propanoate is sourced from PubChem (CID 164746366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).