methyl 3,3-difluoroprop-2-enoate

C4H4F2O2 — CID 12698018

IUPACmethyl 3,3-difluoroprop-2-enoate
SMILESCOC(=O)C=C(F)F
InChIInChI=1S/C4H4F2O2/c1-8-4(7)2-3(5)6/h2H,1H3
InChIKeyWBCCJQXKXZNHFB-UHFFFAOYSA-N
MW122.07 g/mol
LogP0.94
Rot. Bonds1

About methyl 3,3-difluoroprop-2-enoate

methyl 3,3-difluoroprop-2-enoate (PubChem CID 12698018) has the molecular formula C4H4F2O2 and a molecular weight of 122.07 g/mol. Its IUPAC name is methyl 3,3-difluoroprop-2-enoate.

Molecular Properties

Compound Namemethyl 3,3-difluoroprop-2-enoate
PubChem CID12698018
Molecular FormulaC4H4F2O2
Molecular Weight122.07 g/mol
Exact Mass122.02
IUPAC Namemethyl 3,3-difluoroprop-2-enoate
SMILESCOC(=O)C=C(F)F
InChIInChI=1S/C4H4F2O2/c1-8-4(7)2-3(5)6/h2H,1H3
InChIKeyWBCCJQXKXZNHFB-UHFFFAOYSA-N
XLogP0.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.07
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Poly(difluoromethylene), alpha-fluoro-omega-(2-((1-oxo-2-propen-1-yl)oxy)ethyl)-
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Ethyl 3,3-difluoroprop-2-enoate
CID 13722798
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CID 140448
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CID 23263210
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Frequently Asked Questions

What is the IUPAC name of methyl 3,3-difluoroprop-2-enoate?
The IUPAC name of methyl 3,3-difluoroprop-2-enoate (CID 12698018) is methyl 3,3-difluoroprop-2-enoate.
What is the SMILES notation for methyl 3,3-difluoroprop-2-enoate?
The canonical SMILES for methyl 3,3-difluoroprop-2-enoate is COC(=O)C=C(F)F.
What is the InChIKey of methyl 3,3-difluoroprop-2-enoate?
The InChIKey is WBCCJQXKXZNHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F2O2/c1-8-4(7)2-3(5)6/h2H,1H3.
What are the key properties of methyl 3,3-difluoroprop-2-enoate?
methyl 3,3-difluoroprop-2-enoate has a molecular weight of 122.07 g/mol, XLogP of 0.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-difluoroprop-2-enoate is sourced from PubChem (CID 12698018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).