3-(difluoromethylidene)cyclobutane-1-carboxylic acid

C6H6F2O2 — CID 155973822

IUPAC3-(difluoromethylidene)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(=C(F)F)C1
InChIInChI=1S/C6H6F2O2/c7-5(8)3-1-4(2-3)6(9)10/h4H,1-2H2,(H,9,10)
InChIKeyKKJUPVGXSLLVEI-UHFFFAOYSA-N
MW148.11 g/mol
LogP1.63
Rot. Bonds1

About 3-(difluoromethylidene)cyclobutane-1-carboxylic acid

3-(difluoromethylidene)cyclobutane-1-carboxylic acid (PubChem CID 155973822) has the molecular formula C6H6F2O2 and a molecular weight of 148.11 g/mol. Its IUPAC name is 3-(difluoromethylidene)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-(difluoromethylidene)cyclobutane-1-carboxylic acid
PubChem CID155973822
Molecular FormulaC6H6F2O2
Molecular Weight148.11 g/mol
Exact Mass148.03
IUPAC Name3-(difluoromethylidene)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(=C(F)F)C1
InChIInChI=1S/C6H6F2O2/c7-5(8)3-1-4(2-3)6(9)10/h4H,1-2H2,(H,9,10)
InChIKeyKKJUPVGXSLLVEI-UHFFFAOYSA-N
XLogP1.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.11
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethylidene)cyclobutane-1-carboxylic acid?
The IUPAC name of 3-(difluoromethylidene)cyclobutane-1-carboxylic acid (CID 155973822) is 3-(difluoromethylidene)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-(difluoromethylidene)cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-(difluoromethylidene)cyclobutane-1-carboxylic acid is O=C(O)C1CC(=C(F)F)C1.
What is the InChIKey of 3-(difluoromethylidene)cyclobutane-1-carboxylic acid?
The InChIKey is KKJUPVGXSLLVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2O2/c7-5(8)3-1-4(2-3)6(9)10/h4H,1-2H2,(H,9,10).
What are the key properties of 3-(difluoromethylidene)cyclobutane-1-carboxylic acid?
3-(difluoromethylidene)cyclobutane-1-carboxylic acid has a molecular weight of 148.11 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethylidene)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 155973822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).