1-[2-(2,2-difluoroethyl)phenyl]cyclobutane-1-carboxylic acid

C13H14F2O2 — CID 117352883

IUPAC1-[2-(2,2-difluoroethyl)phenyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2ccccc2CC(F)F)CCC1
InChIInChI=1S/C13H14F2O2/c14-11(15)8-9-4-1-2-5-10(9)13(12(16)17)6-3-7-13/h1-2,4-5,11H,3,6-8H2,(H,16,17)
InChIKeyOALRZWXJIIBCHL-UHFFFAOYSA-N
MW240.25 g/mol
LogP3.00
Rot. Bonds4

About 1-[2-(2,2-difluoroethyl)phenyl]cyclobutane-1-carboxylic acid

1-[2-(2,2-difluoroethyl)phenyl]cyclobutane-1-carboxylic acid (PubChem CID 117352883) has the molecular formula C13H14F2O2 and a molecular weight of 240.25 g/mol. Its IUPAC name is 1-[2-(2,2-difluoroethyl)phenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,2-difluoroethyl)phenyl]cyclobutane-1-carboxylic acid
PubChem CID117352883
Molecular FormulaC13H14F2O2
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name1-[2-(2,2-difluoroethyl)phenyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2ccccc2CC(F)F)CCC1
InChIInChI=1S/C13H14F2O2/c14-11(15)8-9-4-1-2-5-10(9)13(12(16)17)6-3-7-13/h1-2,4-5,11H,3,6-8H2,(H,16,17)
InChIKeyOALRZWXJIIBCHL-UHFFFAOYSA-N
XLogP3.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-difluoroethyl)phenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[2-(2,2-difluoroethyl)phenyl]cyclobutane-1-carboxylic acid (CID 117352883) is 1-[2-(2,2-difluoroethyl)phenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(2,2-difluoroethyl)phenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[2-(2,2-difluoroethyl)phenyl]cyclobutane-1-carboxylic acid is O=C(O)C1(c2ccccc2CC(F)F)CCC1.
What is the InChIKey of 1-[2-(2,2-difluoroethyl)phenyl]cyclobutane-1-carboxylic acid?
The InChIKey is OALRZWXJIIBCHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O2/c14-11(15)8-9-4-1-2-5-10(9)13(12(16)17)6-3-7-13/h1-2,4-5,11H,3,6-8H2,(H,16,17).
What are the key properties of 1-[2-(2,2-difluoroethyl)phenyl]cyclobutane-1-carboxylic acid?
1-[2-(2,2-difluoroethyl)phenyl]cyclobutane-1-carboxylic acid has a molecular weight of 240.25 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-difluoroethyl)phenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117352883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).