3,3-difluoro-1-prop-2-enylcyclobutane-1-carboxylic acid

C8H10F2O2 — CID 166524706

IUPAC3,3-difluoro-1-prop-2-enylcyclobutane-1-carboxylic acid
SMILESC=CCC1(C(=O)O)CC(F)(F)C1
InChIInChI=1S/C8H10F2O2/c1-2-3-7(6(11)12)4-8(9,10)5-7/h2H,1,3-5H2,(H,11,12)
InChIKeyUPGRXCATPLKIHX-UHFFFAOYSA-N
MW176.16 g/mol
LogP2.06
Rot. Bonds3

About 3,3-difluoro-1-prop-2-enylcyclobutane-1-carboxylic acid

3,3-difluoro-1-prop-2-enylcyclobutane-1-carboxylic acid (PubChem CID 166524706) has the molecular formula C8H10F2O2 and a molecular weight of 176.16 g/mol. Its IUPAC name is 3,3-difluoro-1-prop-2-enylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3,3-difluoro-1-prop-2-enylcyclobutane-1-carboxylic acid
PubChem CID166524706
Molecular FormulaC8H10F2O2
Molecular Weight176.16 g/mol
Exact Mass176.06
IUPAC Name3,3-difluoro-1-prop-2-enylcyclobutane-1-carboxylic acid
SMILESC=CCC1(C(=O)O)CC(F)(F)C1
InChIInChI=1S/C8H10F2O2/c1-2-3-7(6(11)12)4-8(9,10)5-7/h2H,1,3-5H2,(H,11,12)
InChIKeyUPGRXCATPLKIHX-UHFFFAOYSA-N
XLogP2.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.16
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-prop-2-enylcyclobutane-1-carboxylic acid?
The IUPAC name of 3,3-difluoro-1-prop-2-enylcyclobutane-1-carboxylic acid (CID 166524706) is 3,3-difluoro-1-prop-2-enylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3,3-difluoro-1-prop-2-enylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3,3-difluoro-1-prop-2-enylcyclobutane-1-carboxylic acid is C=CCC1(C(=O)O)CC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-1-prop-2-enylcyclobutane-1-carboxylic acid?
The InChIKey is UPGRXCATPLKIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2O2/c1-2-3-7(6(11)12)4-8(9,10)5-7/h2H,1,3-5H2,(H,11,12).
What are the key properties of 3,3-difluoro-1-prop-2-enylcyclobutane-1-carboxylic acid?
3,3-difluoro-1-prop-2-enylcyclobutane-1-carboxylic acid has a molecular weight of 176.16 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-prop-2-enylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 166524706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).