methyl 3,3-difluorocyclobutene-1-carboxylate

C6H6F2O2 — CID 45090070

IUPACmethyl 3,3-difluorocyclobutene-1-carboxylate
SMILESCOC(=O)C1=CC(F)(F)C1
InChIInChI=1S/C6H6F2O2/c1-10-5(9)4-2-6(7,8)3-4/h2H,3H2,1H3
InChIKeyAPQSKZYGUSGKHB-UHFFFAOYSA-N
MW148.11 g/mol
LogP1.12
Rot. Bonds1

About methyl 3,3-difluorocyclobutene-1-carboxylate

methyl 3,3-difluorocyclobutene-1-carboxylate (PubChem CID 45090070) has the molecular formula C6H6F2O2 and a molecular weight of 148.11 g/mol. Its IUPAC name is methyl 3,3-difluorocyclobutene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-difluorocyclobutene-1-carboxylate
PubChem CID45090070
Molecular FormulaC6H6F2O2
Molecular Weight148.11 g/mol
Exact Mass148.03
IUPAC Namemethyl 3,3-difluorocyclobutene-1-carboxylate
SMILESCOC(=O)C1=CC(F)(F)C1
InChIInChI=1S/C6H6F2O2/c1-10-5(9)4-2-6(7,8)3-4/h2H,3H2,1H3
InChIKeyAPQSKZYGUSGKHB-UHFFFAOYSA-N
XLogP1.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.11
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl cyclobut-1-ene-1-carboxylate
CID 11389373
Methyl 3,3,4,4-tetrafluorocyclobut-1-ene-1-carboxylate
CID 154176405
Methyl 2,3,3-trifluorocyclobut-1-ene-1-carboxylate
CID 165880067
diethyl (E)-5-methylidene-3-(trifluoromethyl)hex-2-enedioate
CID 11346510
methyl (E)-7,7-difluoro-2-propylhept-2-enoate
CID 15512408
Methyl 2-ethyl-4,4,4-trifluorobut-2-enoate
CID 54179811
Methyl 5,5,5-trifluoro-2-methylpent-2-enoate
CID 56999038
ethyl (Z)-4,4-difluoro-2-propylpent-2-enoate
CID 58725306
ethyl (2E)-4,4-difluoro-2-propylpent-2-enoate
CID 58725318
methyl (E)-7-fluoro-2-propylhept-2-enoate
CID 59946148
Ethyl 4,4-difluoro-2-propylpent-2-enoate
CID 72402593
Methyl 7-fluoro-2-propylhept-2-enoate
CID 72603356

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-difluorocyclobutene-1-carboxylate?
The IUPAC name of methyl 3,3-difluorocyclobutene-1-carboxylate (CID 45090070) is methyl 3,3-difluorocyclobutene-1-carboxylate.
What is the SMILES notation for methyl 3,3-difluorocyclobutene-1-carboxylate?
The canonical SMILES for methyl 3,3-difluorocyclobutene-1-carboxylate is COC(=O)C1=CC(F)(F)C1.
What is the InChIKey of methyl 3,3-difluorocyclobutene-1-carboxylate?
The InChIKey is APQSKZYGUSGKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2O2/c1-10-5(9)4-2-6(7,8)3-4/h2H,3H2,1H3.
What are the key properties of methyl 3,3-difluorocyclobutene-1-carboxylate?
methyl 3,3-difluorocyclobutene-1-carboxylate has a molecular weight of 148.11 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-difluorocyclobutene-1-carboxylate is sourced from PubChem (CID 45090070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).