deuterio 3-deuterio-2,3-difluoroprop-2-enoate

C3H2F2O2 — CID 139704570

IUPACdeuterio 3-deuterio-2,3-difluoroprop-2-enoate
SMILES[2H]OC(=O)C(F)=C([2H])F
InChIInChI=1S/C3H2F2O2/c4-1-2(5)3(6)7/h1H,(H,6,7)/i1D/hD
InChIKeyLLCKXLBGFBTDHO-PFUFQJKNSA-N
MW110.06 g/mol
LogP0.85
Rot. Bonds1

About deuterio 3-deuterio-2,3-difluoroprop-2-enoate

deuterio 3-deuterio-2,3-difluoroprop-2-enoate (PubChem CID 139704570) has the molecular formula C3H2F2O2 and a molecular weight of 110.06 g/mol. Its IUPAC name is deuterio 3-deuterio-2,3-difluoroprop-2-enoate.

Molecular Properties

Compound Namedeuterio 3-deuterio-2,3-difluoroprop-2-enoate
PubChem CID139704570
Molecular FormulaC3H2F2O2
Molecular Weight110.06 g/mol
Exact Mass110.01
IUPAC Namedeuterio 3-deuterio-2,3-difluoroprop-2-enoate
SMILES[2H]OC(=O)C(F)=C([2H])F
InChIInChI=1S/C3H2F2O2/c4-1-2(5)3(6)7/h1H,(H,6,7)/i1D/hD
InChIKeyLLCKXLBGFBTDHO-PFUFQJKNSA-N
XLogP0.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.06
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of deuterio 3-deuterio-2,3-difluoroprop-2-enoate?
The IUPAC name of deuterio 3-deuterio-2,3-difluoroprop-2-enoate (CID 139704570) is deuterio 3-deuterio-2,3-difluoroprop-2-enoate.
What is the SMILES notation for deuterio 3-deuterio-2,3-difluoroprop-2-enoate?
The canonical SMILES for deuterio 3-deuterio-2,3-difluoroprop-2-enoate is [2H]OC(=O)C(F)=C([2H])F.
What is the InChIKey of deuterio 3-deuterio-2,3-difluoroprop-2-enoate?
The InChIKey is LLCKXLBGFBTDHO-PFUFQJKNSA-N. The full InChI is InChI=1S/C3H2F2O2/c4-1-2(5)3(6)7/h1H,(H,6,7)/i1D/hD.
What are the key properties of deuterio 3-deuterio-2,3-difluoroprop-2-enoate?
deuterio 3-deuterio-2,3-difluoroprop-2-enoate has a molecular weight of 110.06 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio 3-deuterio-2,3-difluoroprop-2-enoate is sourced from PubChem (CID 139704570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).