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'}

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Related Compounds

ethyl 3-deuterio-2-fluoroprop-2-enoate
CID 88506184
2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 9608
2,2,2-trifluoroethyl 2-chloro-2-oxoacetate
CID 18939209
2,2,2-trifluoroethyl 2-oxo-2-[2-[[2-oxo-2-(2,2,2-trifluoroethoxy)acetyl]amino]ethylamino]acetate
CID 88924126
(2-chlorosulfonyl-2,2-difluoroethyl) 2-fluoroprop-2-enoate
CID 123215032
2,2,2-trifluoroethyl 4-methoxy-2-methylidenebutanoate
CID 87174824
3-(2,2,2-trifluoroethoxy)but-3-en-2-one
CID 71773825
bis(2,2,2-trifluoroethyl) (Z)-but-2-enedioate
CID 5462778
bis(2,2,2-trifluoroethyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 24867806
2,2,2-trifluoroethyl 2-methylprop-2-enoate;1,4-xylene
CID 67852922
(2,2,2-trichloro-1,1-dideuterioethyl) 3,3-dideuterio-2-fluoroprop-2-enoate
CID 88506193
2,2,2-trifluoroethyl 4-chloro-4-oxobutanoate
CID 90333001

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).