2,2,2-trifluoroethyl 3-deuterio-2-fluoroprop-2-enoate

C5H4F4O2 — CID 88506207

IUPAC2,2,2-trifluoroethyl 3-deuterio-2-fluoroprop-2-enoate
SMILES[2H]/C=C(\F)C(=O)OCC(F)(F)F
InChIInChI=1S/C5H4F4O2/c1-3(6)4(10)11-2-5(7,8)9/h1-2H2/i1D/b3-1-
InChIKeyCOXVPPNYSBFWNG-XQBLFJQUSA-N
MW173.08 g/mol
LogP1.58
Rot. Bonds2

About 2,2,2-trifluoroethyl 3-deuterio-2-fluoroprop-2-enoate

2,2,2-trifluoroethyl 3-deuterio-2-fluoroprop-2-enoate (PubChem CID 88506207) has the molecular formula C5H4F4O2 and a molecular weight of 173.08 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-deuterio-2-fluoroprop-2-enoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-deuterio-2-fluoroprop-2-enoate
PubChem CID88506207
Molecular FormulaC5H4F4O2
Molecular Weight173.08 g/mol
Exact Mass173.02
IUPAC Name2,2,2-trifluoroethyl 3-deuterio-2-fluoroprop-2-enoate
SMILES[2H]/C=C(\F)C(=O)OCC(F)(F)F
InChIInChI=1S/C5H4F4O2/c1-3(6)4(10)11-2-5(7,8)9/h1-2H2/i1D/b3-1-
InChIKeyCOXVPPNYSBFWNG-XQBLFJQUSA-N
XLogP1.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.08
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoroethyl 3-deuterio-2-fluoroprop-2-enoate 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 2,2,2-trifluoroethyl 3-deuterio-2-fluoroprop-2-enoate?
The IUPAC name of 2,2,2-trifluoroethyl 3-deuterio-2-fluoroprop-2-enoate (CID 88506207) is 2,2,2-trifluoroethyl 3-deuterio-2-fluoroprop-2-enoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-deuterio-2-fluoroprop-2-enoate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-deuterio-2-fluoroprop-2-enoate is [2H]/C=C(\F)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 3-deuterio-2-fluoroprop-2-enoate?
The InChIKey is COXVPPNYSBFWNG-XQBLFJQUSA-N. The full InChI is InChI=1S/C5H4F4O2/c1-3(6)4(10)11-2-5(7,8)9/h1-2H2/i1D/b3-1-.
What are the key properties of 2,2,2-trifluoroethyl 3-deuterio-2-fluoroprop-2-enoate?
2,2,2-trifluoroethyl 3-deuterio-2-fluoroprop-2-enoate has a molecular weight of 173.08 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-deuterio-2-fluoroprop-2-enoate is sourced from PubChem (CID 88506207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).