4-[(2-fluoro-4-methylphenoxy)methyl]oxan-4-ol

C13H17FO3 — CID 90208688

IUPAC4-[(2-fluoro-4-methylphenoxy)methyl]oxan-4-ol
SMILESCc1ccc(OCC2(O)CCOCC2)c(F)c1
InChIInChI=1S/C13H17FO3/c1-10-2-3-12(11(14)8-10)17-9-13(15)4-6-16-7-5-13/h2-3,8,15H,4-7,9H2,1H3
InChIKeyROLYFMJSZRPYGG-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.05
Rot. Bonds3

About 4-[(2-fluoro-4-methylphenoxy)methyl]oxan-4-ol

4-[(2-fluoro-4-methylphenoxy)methyl]oxan-4-ol (PubChem CID 90208688) has the molecular formula C13H17FO3 and a molecular weight of 240.27 g/mol. Its IUPAC name is 4-[(2-fluoro-4-methylphenoxy)methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[(2-fluoro-4-methylphenoxy)methyl]oxan-4-ol
PubChem CID90208688
Molecular FormulaC13H17FO3
Molecular Weight240.27 g/mol
Exact Mass240.12
IUPAC Name4-[(2-fluoro-4-methylphenoxy)methyl]oxan-4-ol
SMILESCc1ccc(OCC2(O)CCOCC2)c(F)c1
InChIInChI=1S/C13H17FO3/c1-10-2-3-12(11(14)8-10)17-9-13(15)4-6-16-7-5-13/h2-3,8,15H,4-7,9H2,1H3
InChIKeyROLYFMJSZRPYGG-UHFFFAOYSA-N
XLogP2.05
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-4-methylphenoxy)methyl]oxan-4-ol?
The IUPAC name of 4-[(2-fluoro-4-methylphenoxy)methyl]oxan-4-ol (CID 90208688) is 4-[(2-fluoro-4-methylphenoxy)methyl]oxan-4-ol.
What is the SMILES notation for 4-[(2-fluoro-4-methylphenoxy)methyl]oxan-4-ol?
The canonical SMILES for 4-[(2-fluoro-4-methylphenoxy)methyl]oxan-4-ol is Cc1ccc(OCC2(O)CCOCC2)c(F)c1.
What is the InChIKey of 4-[(2-fluoro-4-methylphenoxy)methyl]oxan-4-ol?
The InChIKey is ROLYFMJSZRPYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3/c1-10-2-3-12(11(14)8-10)17-9-13(15)4-6-16-7-5-13/h2-3,8,15H,4-7,9H2,1H3.
What are the key properties of 4-[(2-fluoro-4-methylphenoxy)methyl]oxan-4-ol?
4-[(2-fluoro-4-methylphenoxy)methyl]oxan-4-ol has a molecular weight of 240.27 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-4-methylphenoxy)methyl]oxan-4-ol is sourced from PubChem (CID 90208688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).