methyl 3,3,4,4-tetrafluorocyclobutene-1-carboxylate

C6H4F4O2 — CID 154176405

IUPACmethyl 3,3,4,4-tetrafluorocyclobutene-1-carboxylate
SMILESCOC(=O)C1=CC(F)(F)C1(F)F
InChIInChI=1S/C6H4F4O2/c1-12-4(11)3-2-5(7,8)6(3,9)10/h2H,1H3
InChIKeySBESZLUUOIHKHP-UHFFFAOYSA-N
MW184.09 g/mol
LogP1.37
Rot. Bonds1

About methyl 3,3,4,4-tetrafluorocyclobutene-1-carboxylate

methyl 3,3,4,4-tetrafluorocyclobutene-1-carboxylate (PubChem CID 154176405) has the molecular formula C6H4F4O2 and a molecular weight of 184.09 g/mol. Its IUPAC name is methyl 3,3,4,4-tetrafluorocyclobutene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,3,4,4-tetrafluorocyclobutene-1-carboxylate
PubChem CID154176405
Molecular FormulaC6H4F4O2
Molecular Weight184.09 g/mol
Exact Mass184.01
IUPAC Namemethyl 3,3,4,4-tetrafluorocyclobutene-1-carboxylate
SMILESCOC(=O)C1=CC(F)(F)C1(F)F
InChIInChI=1S/C6H4F4O2/c1-12-4(11)3-2-5(7,8)6(3,9)10/h2H,1H3
InChIKeySBESZLUUOIHKHP-UHFFFAOYSA-N
XLogP1.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.09
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,4,4-tetrafluorocyclobutene-1-carboxylate?
The IUPAC name of methyl 3,3,4,4-tetrafluorocyclobutene-1-carboxylate (CID 154176405) is methyl 3,3,4,4-tetrafluorocyclobutene-1-carboxylate.
What is the SMILES notation for methyl 3,3,4,4-tetrafluorocyclobutene-1-carboxylate?
The canonical SMILES for methyl 3,3,4,4-tetrafluorocyclobutene-1-carboxylate is COC(=O)C1=CC(F)(F)C1(F)F.
What is the InChIKey of methyl 3,3,4,4-tetrafluorocyclobutene-1-carboxylate?
The InChIKey is SBESZLUUOIHKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F4O2/c1-12-4(11)3-2-5(7,8)6(3,9)10/h2H,1H3.
What are the key properties of methyl 3,3,4,4-tetrafluorocyclobutene-1-carboxylate?
methyl 3,3,4,4-tetrafluorocyclobutene-1-carboxylate has a molecular weight of 184.09 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,4,4-tetrafluorocyclobutene-1-carboxylate is sourced from PubChem (CID 154176405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).