1,2,2-trichloroethyl 2-fluoroprop-2-enoate

C5H4Cl3FO2 — CID 19741874

IUPAC1,2,2-trichloroethyl 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OC(Cl)C(Cl)Cl
InChIInChI=1S/C5H4Cl3FO2/c1-2(9)5(10)11-4(8)3(6)7/h3-4H,1H2
InChIKeyQQGNSTMGHUSQBU-UHFFFAOYSA-N
MW221.44 g/mol
LogP2.38
Rot. Bonds3

About 1,2,2-trichloroethyl 2-fluoroprop-2-enoate

1,2,2-trichloroethyl 2-fluoroprop-2-enoate (PubChem CID 19741874) has the molecular formula C5H4Cl3FO2 and a molecular weight of 221.44 g/mol. Its IUPAC name is 1,2,2-trichloroethyl 2-fluoroprop-2-enoate.

Molecular Properties

Compound Name1,2,2-trichloroethyl 2-fluoroprop-2-enoate
PubChem CID19741874
Molecular FormulaC5H4Cl3FO2
Molecular Weight221.44 g/mol
Exact Mass219.93
IUPAC Name1,2,2-trichloroethyl 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OC(Cl)C(Cl)Cl
InChIInChI=1S/C5H4Cl3FO2/c1-2(9)5(10)11-4(8)3(6)7/h3-4H,1H2
InChIKeyQQGNSTMGHUSQBU-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.44
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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Frequently Asked Questions

What is the IUPAC name of 1,2,2-trichloroethyl 2-fluoroprop-2-enoate?
The IUPAC name of 1,2,2-trichloroethyl 2-fluoroprop-2-enoate (CID 19741874) is 1,2,2-trichloroethyl 2-fluoroprop-2-enoate.
What is the SMILES notation for 1,2,2-trichloroethyl 2-fluoroprop-2-enoate?
The canonical SMILES for 1,2,2-trichloroethyl 2-fluoroprop-2-enoate is C=C(F)C(=O)OC(Cl)C(Cl)Cl.
What is the InChIKey of 1,2,2-trichloroethyl 2-fluoroprop-2-enoate?
The InChIKey is QQGNSTMGHUSQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4Cl3FO2/c1-2(9)5(10)11-4(8)3(6)7/h3-4H,1H2.
What are the key properties of 1,2,2-trichloroethyl 2-fluoroprop-2-enoate?
1,2,2-trichloroethyl 2-fluoroprop-2-enoate has a molecular weight of 221.44 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-trichloroethyl 2-fluoroprop-2-enoate is sourced from PubChem (CID 19741874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).