2-[4-(trifluoromethyl)phenyl]cyclobutane-1,1-dicarboxylic acid

C13H11F3O4 — CID 175364146

IUPAC2-[4-(trifluoromethyl)phenyl]cyclobutane-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H11F3O4/c14-13(15,16)8-3-1-7(2-4-8)9-5-6-12(9,10(17)18)11(19)20/h1-4,9H,5-6H2,(H,17,18)(H,19,20)
InChIKeyJGDDALKTUWZVER-UHFFFAOYSA-N
MW288.22 g/mol
LogP2.74
Rot. Bonds3

About 2-[4-(trifluoromethyl)phenyl]cyclobutane-1,1-dicarboxylic acid

2-[4-(trifluoromethyl)phenyl]cyclobutane-1,1-dicarboxylic acid (PubChem CID 175364146) has the molecular formula C13H11F3O4 and a molecular weight of 288.22 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]cyclobutane-1,1-dicarboxylic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]cyclobutane-1,1-dicarboxylic acid
PubChem CID175364146
Molecular FormulaC13H11F3O4
Molecular Weight288.22 g/mol
Exact Mass288.06
IUPAC Name2-[4-(trifluoromethyl)phenyl]cyclobutane-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H11F3O4/c14-13(15,16)8-3-1-7(2-4-8)9-5-6-12(9,10(17)18)11(19)20/h1-4,9H,5-6H2,(H,17,18)(H,19,20)
InChIKeyJGDDALKTUWZVER-UHFFFAOYSA-N
XLogP2.74
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]cyclobutane-1,1-dicarboxylic acid?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]cyclobutane-1,1-dicarboxylic acid (CID 175364146) is 2-[4-(trifluoromethyl)phenyl]cyclobutane-1,1-dicarboxylic acid.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]cyclobutane-1,1-dicarboxylic acid?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]cyclobutane-1,1-dicarboxylic acid is O=C(O)C1(C(=O)O)CCC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]cyclobutane-1,1-dicarboxylic acid?
The InChIKey is JGDDALKTUWZVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O4/c14-13(15,16)8-3-1-7(2-4-8)9-5-6-12(9,10(17)18)11(19)20/h1-4,9H,5-6H2,(H,17,18)(H,19,20).
What are the key properties of 2-[4-(trifluoromethyl)phenyl]cyclobutane-1,1-dicarboxylic acid?
2-[4-(trifluoromethyl)phenyl]cyclobutane-1,1-dicarboxylic acid has a molecular weight of 288.22 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]cyclobutane-1,1-dicarboxylic acid is sourced from PubChem (CID 175364146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).