1-[2,6-difluoro-3-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid

C13H14F2O3 — CID 117393638

IUPAC1-[2,6-difluoro-3-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid
SMILESCOCc1ccc(F)c(C2(C(=O)O)CCC2)c1F
InChIInChI=1S/C13H14F2O3/c1-18-7-8-3-4-9(14)10(11(8)15)13(12(16)17)5-2-6-13/h3-4H,2,5-7H2,1H3,(H,16,17)
InChIKeyBWRZNCCEPFIHNF-UHFFFAOYSA-N
MW256.25 g/mol
LogP2.62
Rot. Bonds4

About 1-[2,6-difluoro-3-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid

1-[2,6-difluoro-3-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid (PubChem CID 117393638) has the molecular formula C13H14F2O3 and a molecular weight of 256.25 g/mol. Its IUPAC name is 1-[2,6-difluoro-3-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2,6-difluoro-3-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid
PubChem CID117393638
Molecular FormulaC13H14F2O3
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name1-[2,6-difluoro-3-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid
SMILESCOCc1ccc(F)c(C2(C(=O)O)CCC2)c1F
InChIInChI=1S/C13H14F2O3/c1-18-7-8-3-4-9(14)10(11(8)15)13(12(16)17)5-2-6-13/h3-4H,2,5-7H2,1H3,(H,16,17)
InChIKeyBWRZNCCEPFIHNF-UHFFFAOYSA-N
XLogP2.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-difluoro-3-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[2,6-difluoro-3-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid (CID 117393638) is 1-[2,6-difluoro-3-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[2,6-difluoro-3-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[2,6-difluoro-3-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid is COCc1ccc(F)c(C2(C(=O)O)CCC2)c1F.
What is the InChIKey of 1-[2,6-difluoro-3-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid?
The InChIKey is BWRZNCCEPFIHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O3/c1-18-7-8-3-4-9(14)10(11(8)15)13(12(16)17)5-2-6-13/h3-4H,2,5-7H2,1H3,(H,16,17).
What are the key properties of 1-[2,6-difluoro-3-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid?
1-[2,6-difluoro-3-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid has a molecular weight of 256.25 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-difluoro-3-(methoxymethyl)phenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117393638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).