methyl 2-fluoro-3,3,3-trimethoxypropanoate

C7H13FO5 — CID 4962735

IUPACmethyl 2-fluoro-3,3,3-trimethoxypropanoate
SMILESCOC(=O)C(F)C(OC)(OC)OC
InChIInChI=1S/C7H13FO5/c1-10-6(9)5(8)7(11-2,12-3)13-4/h5H,1-4H3
InChIKeyOCVWVNNAUUPJJH-UHFFFAOYSA-N
MW196.17 g/mol
LogP0.09
Rot. Bonds5

About methyl 2-fluoro-3,3,3-trimethoxypropanoate

methyl 2-fluoro-3,3,3-trimethoxypropanoate (PubChem CID 4962735) has the molecular formula C7H13FO5 and a molecular weight of 196.17 g/mol. Its IUPAC name is methyl 2-fluoro-3,3,3-trimethoxypropanoate.

Molecular Properties

Compound Namemethyl 2-fluoro-3,3,3-trimethoxypropanoate
PubChem CID4962735
Molecular FormulaC7H13FO5
Molecular Weight196.17 g/mol
Exact Mass196.07
IUPAC Namemethyl 2-fluoro-3,3,3-trimethoxypropanoate
SMILESCOC(=O)C(F)C(OC)(OC)OC
InChIInChI=1S/C7H13FO5/c1-10-6(9)5(8)7(11-2,12-3)13-4/h5H,1-4H3
InChIKeyOCVWVNNAUUPJJH-UHFFFAOYSA-N
XLogP0.09
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-fluoro-3,3,3-trimethoxypropanoate 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 methyl 2-fluoro-3,3,3-trimethoxypropanoate?
The IUPAC name of methyl 2-fluoro-3,3,3-trimethoxypropanoate (CID 4962735) is methyl 2-fluoro-3,3,3-trimethoxypropanoate.
What is the SMILES notation for methyl 2-fluoro-3,3,3-trimethoxypropanoate?
The canonical SMILES for methyl 2-fluoro-3,3,3-trimethoxypropanoate is COC(=O)C(F)C(OC)(OC)OC.
What is the InChIKey of methyl 2-fluoro-3,3,3-trimethoxypropanoate?
The InChIKey is OCVWVNNAUUPJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FO5/c1-10-6(9)5(8)7(11-2,12-3)13-4/h5H,1-4H3.
What are the key properties of methyl 2-fluoro-3,3,3-trimethoxypropanoate?
methyl 2-fluoro-3,3,3-trimethoxypropanoate has a molecular weight of 196.17 g/mol, XLogP of 0.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-3,3,3-trimethoxypropanoate is sourced from PubChem (CID 4962735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).