but-3-enyl 2,2-dichloro-2-fluoroacetate

C6H7Cl2FO2 — CID 58623344

IUPACbut-3-enyl 2,2-dichloro-2-fluoroacetate
SMILESC=CCCOC(=O)C(F)(Cl)Cl
InChIInChI=1S/C6H7Cl2FO2/c1-2-3-4-11-5(10)6(7,8)9/h2H,1,3-4H2
InChIKeyGQOIYLCOPNYIHD-UHFFFAOYSA-N
MW201.02 g/mol
LogP2.21
Rot. Bonds4

About but-3-enyl 2,2-dichloro-2-fluoroacetate

but-3-enyl 2,2-dichloro-2-fluoroacetate (PubChem CID 58623344) has the molecular formula C6H7Cl2FO2 and a molecular weight of 201.02 g/mol. Its IUPAC name is but-3-enyl 2,2-dichloro-2-fluoroacetate.

Molecular Properties

Compound Namebut-3-enyl 2,2-dichloro-2-fluoroacetate
PubChem CID58623344
Molecular FormulaC6H7Cl2FO2
Molecular Weight201.02 g/mol
Exact Mass199.98
IUPAC Namebut-3-enyl 2,2-dichloro-2-fluoroacetate
SMILESC=CCCOC(=O)C(F)(Cl)Cl
InChIInChI=1S/C6H7Cl2FO2/c1-2-3-4-11-5(10)6(7,8)9/h2H,1,3-4H2
InChIKeyGQOIYLCOPNYIHD-UHFFFAOYSA-N
XLogP2.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.02
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-enyl 2,2-dichloro-2-fluoroacetate?
The IUPAC name of but-3-enyl 2,2-dichloro-2-fluoroacetate (CID 58623344) is but-3-enyl 2,2-dichloro-2-fluoroacetate.
What is the SMILES notation for but-3-enyl 2,2-dichloro-2-fluoroacetate?
The canonical SMILES for but-3-enyl 2,2-dichloro-2-fluoroacetate is C=CCCOC(=O)C(F)(Cl)Cl.
What is the InChIKey of but-3-enyl 2,2-dichloro-2-fluoroacetate?
The InChIKey is GQOIYLCOPNYIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Cl2FO2/c1-2-3-4-11-5(10)6(7,8)9/h2H,1,3-4H2.
What are the key properties of but-3-enyl 2,2-dichloro-2-fluoroacetate?
but-3-enyl 2,2-dichloro-2-fluoroacetate has a molecular weight of 201.02 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 2,2-dichloro-2-fluoroacetate is sourced from PubChem (CID 58623344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).