(2,2,2-trichloro-1,1-dideuterioethyl) 3,3-dideuterio-2-fluoroprop-2-enoate

C5H4Cl3FO2 — CID 88506193

IUPAC(2,2,2-trichloro-1,1-dideuterioethyl) 3,3-dideuterio-2-fluoroprop-2-enoate
SMILES[2H]C([2H])=C(F)C(=O)OC([2H])([2H])C(Cl)(Cl)Cl
InChIInChI=1S/C5H4Cl3FO2/c1-3(9)4(10)11-2-5(6,7)8/h1-2H2/i1D2,2D2
InChIKeyRLBUOZNCCZTWOK-LNLMKGTHSA-N
MW225.47 g/mol
LogP2.38
Rot. Bonds2

About (2,2,2-trichloro-1,1-dideuterioethyl) 3,3-dideuterio-2-fluoroprop-2-enoate

(2,2,2-trichloro-1,1-dideuterioethyl) 3,3-dideuterio-2-fluoroprop-2-enoate (PubChem CID 88506193) has the molecular formula C5H4Cl3FO2 and a molecular weight of 225.47 g/mol. Its IUPAC name is (2,2,2-trichloro-1,1-dideuterioethyl) 3,3-dideuterio-2-fluoroprop-2-enoate.

Molecular Properties

Compound Name(2,2,2-trichloro-1,1-dideuterioethyl) 3,3-dideuterio-2-fluoroprop-2-enoate
PubChem CID88506193
Molecular FormulaC5H4Cl3FO2
Molecular Weight225.47 g/mol
Exact Mass223.95
IUPAC Name(2,2,2-trichloro-1,1-dideuterioethyl) 3,3-dideuterio-2-fluoroprop-2-enoate
SMILES[2H]C([2H])=C(F)C(=O)OC([2H])([2H])C(Cl)(Cl)Cl
InChIInChI=1S/C5H4Cl3FO2/c1-3(9)4(10)11-2-5(6,7)8/h1-2H2/i1D2,2D2
InChIKeyRLBUOZNCCZTWOK-LNLMKGTHSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.47
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoroethyl 3-deuterio-2-fluoroprop-2-enoate
CID 88506207
ethyl 3-deuterio-2-fluoroprop-2-enoate
CID 88506184
[1,1,1,3,4,4,4-heptafluoro-2,3-bis(trifluoromethyl)butan-2-yl] 3,3-dideuterio-2-fluoroprop-2-enoate
CID 172812854
3-trichlorosilylpropyl 2-fluoroprop-2-enoate
CID 139621788
(2-chlorosulfonyl-2,2-difluoroethyl) 2-fluoroprop-2-enoate
CID 123215032
CID 175995571
CID 175995571
trimethylsilylmethyl 2-fluoroprop-2-enoate
CID 71339155
2,2,2-trichloroethyl (3R)-4,4,4-trifluoro-3-hydroxybutanoate
CID 163274286
[2,2-dimethyl-4-(trifluoromethylsulfonylamino)butyl] 2-fluoroprop-2-enoate
CID 134463296
(2-chloro-1,1,1,3,3,3-hexafluoropropan-2-yl) carbonofluoridate
CID 154335503
2,2,2-trichloroethyl 3,3-dibromopropanoate
CID 57308906
3-ethylpentan-3-yl 2-fluoroprop-2-enoate
CID 122693494

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trichloro-1,1-dideuterioethyl) 3,3-dideuterio-2-fluoroprop-2-enoate?
The IUPAC name of (2,2,2-trichloro-1,1-dideuterioethyl) 3,3-dideuterio-2-fluoroprop-2-enoate (CID 88506193) is (2,2,2-trichloro-1,1-dideuterioethyl) 3,3-dideuterio-2-fluoroprop-2-enoate.
What is the SMILES notation for (2,2,2-trichloro-1,1-dideuterioethyl) 3,3-dideuterio-2-fluoroprop-2-enoate?
The canonical SMILES for (2,2,2-trichloro-1,1-dideuterioethyl) 3,3-dideuterio-2-fluoroprop-2-enoate is [2H]C([2H])=C(F)C(=O)OC([2H])([2H])C(Cl)(Cl)Cl.
What is the InChIKey of (2,2,2-trichloro-1,1-dideuterioethyl) 3,3-dideuterio-2-fluoroprop-2-enoate?
The InChIKey is RLBUOZNCCZTWOK-LNLMKGTHSA-N. The full InChI is InChI=1S/C5H4Cl3FO2/c1-3(9)4(10)11-2-5(6,7)8/h1-2H2/i1D2,2D2.
What are the key properties of (2,2,2-trichloro-1,1-dideuterioethyl) 3,3-dideuterio-2-fluoroprop-2-enoate?
(2,2,2-trichloro-1,1-dideuterioethyl) 3,3-dideuterio-2-fluoroprop-2-enoate has a molecular weight of 225.47 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trichloro-1,1-dideuterioethyl) 3,3-dideuterio-2-fluoroprop-2-enoate is sourced from PubChem (CID 88506193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).