ethyl 3-deuterio-2-fluoroprop-2-enoate

C5H7FO2 — CID 88506184

IUPACethyl 3-deuterio-2-fluoroprop-2-enoate
SMILES[2H]/C=C(\F)C(=O)OCC
InChIInChI=1S/C5H7FO2/c1-3-8-5(7)4(2)6/h2-3H2,1H3/i2D/b4-2-
InChIKeyDJMOYRIAWTXGEY-YKZVSBMCSA-N
MW119.11 g/mol
LogP1.03
Rot. Bonds2

About ethyl 3-deuterio-2-fluoroprop-2-enoate

ethyl 3-deuterio-2-fluoroprop-2-enoate (PubChem CID 88506184) has the molecular formula C5H7FO2 and a molecular weight of 119.11 g/mol. Its IUPAC name is ethyl 3-deuterio-2-fluoroprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-deuterio-2-fluoroprop-2-enoate
PubChem CID88506184
Molecular FormulaC5H7FO2
Molecular Weight119.11 g/mol
Exact Mass119.05
IUPAC Nameethyl 3-deuterio-2-fluoroprop-2-enoate
SMILES[2H]/C=C(\F)C(=O)OCC
InChIInChI=1S/C5H7FO2/c1-3-8-5(7)4(2)6/h2-3H2,1H3/i2D/b4-2-
InChIKeyDJMOYRIAWTXGEY-YKZVSBMCSA-N
XLogP1.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.11
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 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

Related Compounds

CID 175995571
CID 175995571
2,2,2-trifluoroethyl 3-deuterio-2-fluoroprop-2-enoate
CID 88506207
1-O-ethyl 2-O-(3-fluoro-2-methylidenebut-3-enyl) oxalate
CID 155053306
ethyl 2,3-difluorobut-2-enoate
CID 73190120
CID 159370772
CID 159370772
ethyl (E)-2-fluorobut-2-enoate
CID 15594785
diethyl 2-methylidenepropanedioate;mercury
CID 174815236
ethyl 2-methylprop-2-enoate
CID 130475774
ethyl 2-oxo(213C)propanoate
CID 71309469
ethyl (Z)-2,4-difluoro-3-methylbut-2-enoate
CID 132608979
ethyl (Z)-2-fluoropent-2-enoate
CID 14691806
sodium ethyl 2-methylprop-2-enoate
CID 23346885

Frequently Asked Questions

What is the IUPAC name of ethyl 3-deuterio-2-fluoroprop-2-enoate?
The IUPAC name of ethyl 3-deuterio-2-fluoroprop-2-enoate (CID 88506184) is ethyl 3-deuterio-2-fluoroprop-2-enoate.
What is the SMILES notation for ethyl 3-deuterio-2-fluoroprop-2-enoate?
The canonical SMILES for ethyl 3-deuterio-2-fluoroprop-2-enoate is [2H]/C=C(\F)C(=O)OCC.
What is the InChIKey of ethyl 3-deuterio-2-fluoroprop-2-enoate?
The InChIKey is DJMOYRIAWTXGEY-YKZVSBMCSA-N. The full InChI is InChI=1S/C5H7FO2/c1-3-8-5(7)4(2)6/h2-3H2,1H3/i2D/b4-2-.
What are the key properties of ethyl 3-deuterio-2-fluoroprop-2-enoate?
ethyl 3-deuterio-2-fluoroprop-2-enoate has a molecular weight of 119.11 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-deuterio-2-fluoroprop-2-enoate is sourced from PubChem (CID 88506184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).