4,4-difluoro-3-[(2-hydroxyphenyl)methyl]oxane-3-carboxylic acid

C13H14F2O4 — CID 84809804

IUPAC4,4-difluoro-3-[(2-hydroxyphenyl)methyl]oxane-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccccc2O)COCCC1(F)F
InChIInChI=1S/C13H14F2O4/c14-13(15)5-6-19-8-12(13,11(17)18)7-9-3-1-2-4-10(9)16/h1-4,16H,5-8H2,(H,17,18)
InChIKeyFGVOKCJZFVMWAP-UHFFFAOYSA-N
MW272.25 g/mol
LogP2.06
Rot. Bonds3

About 4,4-difluoro-3-[(2-hydroxyphenyl)methyl]oxane-3-carboxylic acid

4,4-difluoro-3-[(2-hydroxyphenyl)methyl]oxane-3-carboxylic acid (PubChem CID 84809804) has the molecular formula C13H14F2O4 and a molecular weight of 272.25 g/mol. Its IUPAC name is 4,4-difluoro-3-[(2-hydroxyphenyl)methyl]oxane-3-carboxylic acid.

Molecular Properties

Compound Name4,4-difluoro-3-[(2-hydroxyphenyl)methyl]oxane-3-carboxylic acid
PubChem CID84809804
Molecular FormulaC13H14F2O4
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Name4,4-difluoro-3-[(2-hydroxyphenyl)methyl]oxane-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccccc2O)COCCC1(F)F
InChIInChI=1S/C13H14F2O4/c14-13(15)5-6-19-8-12(13,11(17)18)7-9-3-1-2-4-10(9)16/h1-4,16H,5-8H2,(H,17,18)
InChIKeyFGVOKCJZFVMWAP-UHFFFAOYSA-N
XLogP2.06
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-[(2-hydroxyphenyl)methyl]oxane-3-carboxylic acid?
The IUPAC name of 4,4-difluoro-3-[(2-hydroxyphenyl)methyl]oxane-3-carboxylic acid (CID 84809804) is 4,4-difluoro-3-[(2-hydroxyphenyl)methyl]oxane-3-carboxylic acid.
What is the SMILES notation for 4,4-difluoro-3-[(2-hydroxyphenyl)methyl]oxane-3-carboxylic acid?
The canonical SMILES for 4,4-difluoro-3-[(2-hydroxyphenyl)methyl]oxane-3-carboxylic acid is O=C(O)C1(Cc2ccccc2O)COCCC1(F)F.
What is the InChIKey of 4,4-difluoro-3-[(2-hydroxyphenyl)methyl]oxane-3-carboxylic acid?
The InChIKey is FGVOKCJZFVMWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O4/c14-13(15)5-6-19-8-12(13,11(17)18)7-9-3-1-2-4-10(9)16/h1-4,16H,5-8H2,(H,17,18).
What are the key properties of 4,4-difluoro-3-[(2-hydroxyphenyl)methyl]oxane-3-carboxylic acid?
4,4-difluoro-3-[(2-hydroxyphenyl)methyl]oxane-3-carboxylic acid has a molecular weight of 272.25 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-[(2-hydroxyphenyl)methyl]oxane-3-carboxylic acid is sourced from PubChem (CID 84809804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).