methyl 2-(dichloromethylidene)-4,4-difluorobut-3-enoate

C6H4Cl2F2O2 — CID 158088917

IUPACmethyl 2-(dichloromethylidene)-4,4-difluorobut-3-enoate
SMILESCOC(=O)C(C=C(F)F)=C(Cl)Cl
InChIInChI=1S/C6H4Cl2F2O2/c1-12-6(11)3(5(7)8)2-4(9)10/h2H,1H3
InChIKeyFNVVWDBCKLARAF-UHFFFAOYSA-N
MW217.00 g/mol
LogP2.63
Rot. Bonds2

About methyl 2-(dichloromethylidene)-4,4-difluorobut-3-enoate

methyl 2-(dichloromethylidene)-4,4-difluorobut-3-enoate (PubChem CID 158088917) has the molecular formula C6H4Cl2F2O2 and a molecular weight of 217.00 g/mol. Its IUPAC name is methyl 2-(dichloromethylidene)-4,4-difluorobut-3-enoate.

Molecular Properties

Compound Namemethyl 2-(dichloromethylidene)-4,4-difluorobut-3-enoate
PubChem CID158088917
Molecular FormulaC6H4Cl2F2O2
Molecular Weight217.00 g/mol
Exact Mass215.96
IUPAC Namemethyl 2-(dichloromethylidene)-4,4-difluorobut-3-enoate
SMILESCOC(=O)C(C=C(F)F)=C(Cl)Cl
InChIInChI=1S/C6H4Cl2F2O2/c1-12-6(11)3(5(7)8)2-4(9)10/h2H,1H3
InChIKeyFNVVWDBCKLARAF-UHFFFAOYSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.00
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(dichloromethylidene)-4,4-difluorobut-3-enoate?
The IUPAC name of methyl 2-(dichloromethylidene)-4,4-difluorobut-3-enoate (CID 158088917) is methyl 2-(dichloromethylidene)-4,4-difluorobut-3-enoate.
What is the SMILES notation for methyl 2-(dichloromethylidene)-4,4-difluorobut-3-enoate?
The canonical SMILES for methyl 2-(dichloromethylidene)-4,4-difluorobut-3-enoate is COC(=O)C(C=C(F)F)=C(Cl)Cl.
What is the InChIKey of methyl 2-(dichloromethylidene)-4,4-difluorobut-3-enoate?
The InChIKey is FNVVWDBCKLARAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl2F2O2/c1-12-6(11)3(5(7)8)2-4(9)10/h2H,1H3.
What are the key properties of methyl 2-(dichloromethylidene)-4,4-difluorobut-3-enoate?
methyl 2-(dichloromethylidene)-4,4-difluorobut-3-enoate has a molecular weight of 217.00 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(dichloromethylidene)-4,4-difluorobut-3-enoate is sourced from PubChem (CID 158088917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).