5-[(4,4-difluorocyclohexyl)-hydroxymethyl]furan-2-carboxylic acid

C12H14F2O4 — CID 106947412

IUPAC5-[(4,4-difluorocyclohexyl)-hydroxymethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(C(O)C2CCC(F)(F)CC2)o1
InChIInChI=1S/C12H14F2O4/c13-12(14)5-3-7(4-6-12)10(15)8-1-2-9(18-8)11(16)17/h1-2,7,10,15H,3-6H2,(H,16,17)
InChIKeyWIYDVFXPFVIFJX-UHFFFAOYSA-N
MW260.24 g/mol
LogP2.84
Rot. Bonds3

About 5-[(4,4-difluorocyclohexyl)-hydroxymethyl]furan-2-carboxylic acid

5-[(4,4-difluorocyclohexyl)-hydroxymethyl]furan-2-carboxylic acid (PubChem CID 106947412) has the molecular formula C12H14F2O4 and a molecular weight of 260.24 g/mol. Its IUPAC name is 5-[(4,4-difluorocyclohexyl)-hydroxymethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4,4-difluorocyclohexyl)-hydroxymethyl]furan-2-carboxylic acid
PubChem CID106947412
Molecular FormulaC12H14F2O4
Molecular Weight260.24 g/mol
Exact Mass260.09
IUPAC Name5-[(4,4-difluorocyclohexyl)-hydroxymethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(C(O)C2CCC(F)(F)CC2)o1
InChIInChI=1S/C12H14F2O4/c13-12(14)5-3-7(4-6-12)10(15)8-1-2-9(18-8)11(16)17/h1-2,7,10,15H,3-6H2,(H,16,17)
InChIKeyWIYDVFXPFVIFJX-UHFFFAOYSA-N
XLogP2.84
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-difluorocyclohexyl)-hydroxymethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(4,4-difluorocyclohexyl)-hydroxymethyl]furan-2-carboxylic acid (CID 106947412) is 5-[(4,4-difluorocyclohexyl)-hydroxymethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(4,4-difluorocyclohexyl)-hydroxymethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(4,4-difluorocyclohexyl)-hydroxymethyl]furan-2-carboxylic acid is O=C(O)c1ccc(C(O)C2CCC(F)(F)CC2)o1.
What is the InChIKey of 5-[(4,4-difluorocyclohexyl)-hydroxymethyl]furan-2-carboxylic acid?
The InChIKey is WIYDVFXPFVIFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O4/c13-12(14)5-3-7(4-6-12)10(15)8-1-2-9(18-8)11(16)17/h1-2,7,10,15H,3-6H2,(H,16,17).
What are the key properties of 5-[(4,4-difluorocyclohexyl)-hydroxymethyl]furan-2-carboxylic acid?
5-[(4,4-difluorocyclohexyl)-hydroxymethyl]furan-2-carboxylic acid has a molecular weight of 260.24 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,4-difluorocyclohexyl)-hydroxymethyl]furan-2-carboxylic acid is sourced from PubChem (CID 106947412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).