4-[(3-fluorophenoxy)methyl]benzene-1,2-diol

C13H11FO3 — CID 117220383

IUPAC4-[(3-fluorophenoxy)methyl]benzene-1,2-diol
SMILESOc1ccc(COc2cccc(F)c2)cc1O
InChIInChI=1S/C13H11FO3/c14-10-2-1-3-11(7-10)17-8-9-4-5-12(15)13(16)6-9/h1-7,15-16H,8H2
InChIKeyCALQWZYTUDEYDI-UHFFFAOYSA-N
MW234.23 g/mol
LogP2.82
Rot. Bonds3

About 4-[(3-fluorophenoxy)methyl]benzene-1,2-diol

4-[(3-fluorophenoxy)methyl]benzene-1,2-diol (PubChem CID 117220383) has the molecular formula C13H11FO3 and a molecular weight of 234.23 g/mol. Its IUPAC name is 4-[(3-fluorophenoxy)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[(3-fluorophenoxy)methyl]benzene-1,2-diol
PubChem CID117220383
Molecular FormulaC13H11FO3
Molecular Weight234.23 g/mol
Exact Mass234.07
IUPAC Name4-[(3-fluorophenoxy)methyl]benzene-1,2-diol
SMILESOc1ccc(COc2cccc(F)c2)cc1O
InChIInChI=1S/C13H11FO3/c14-10-2-1-3-11(7-10)17-8-9-4-5-12(15)13(16)6-9/h1-7,15-16H,8H2
InChIKeyCALQWZYTUDEYDI-UHFFFAOYSA-N
XLogP2.82
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[(3-methylphenoxy)methyl]benzene-1,2-diol
CID 117220373
2-chloro-1-fluoro-4-[(3-fluorophenoxy)methyl]benzene
CID 103041739
2-fluoro-4-[(3-fluorophenoxy)methyl]-1-methoxybenzene
CID 60628032
5-amino-2-[(3-fluorophenoxy)methyl]phenol
CID 117219630
[4-[(3-fluorophenyl)methoxy]phenyl]methanol
CID 887902
3-[(3-fluorophenyl)methoxy]benzenethiol
CID 149048494
2-[(3-fluorophenoxy)methyl]-5-methoxyphenol
CID 117221189
4-[(3-fluorophenoxy)methyl]-2-(trifluoromethyl)aniline
CID 117220300
7-[(3-fluorophenoxy)methyl]quinoline
CID 174578180
ethane;1-ethyl-3-[(3-fluorophenyl)methoxy]benzene
CID 176690950
3-[(3-fluorophenoxy)methyl]benzohydrazide
CID 63576868
1-fluoro-3-[(4-nitrophenyl)methoxy]benzene
CID 22137955

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenoxy)methyl]benzene-1,2-diol?
The IUPAC name of 4-[(3-fluorophenoxy)methyl]benzene-1,2-diol (CID 117220383) is 4-[(3-fluorophenoxy)methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[(3-fluorophenoxy)methyl]benzene-1,2-diol?
The canonical SMILES for 4-[(3-fluorophenoxy)methyl]benzene-1,2-diol is Oc1ccc(COc2cccc(F)c2)cc1O.
What is the InChIKey of 4-[(3-fluorophenoxy)methyl]benzene-1,2-diol?
The InChIKey is CALQWZYTUDEYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FO3/c14-10-2-1-3-11(7-10)17-8-9-4-5-12(15)13(16)6-9/h1-7,15-16H,8H2.
What are the key properties of 4-[(3-fluorophenoxy)methyl]benzene-1,2-diol?
4-[(3-fluorophenoxy)methyl]benzene-1,2-diol has a molecular weight of 234.23 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenoxy)methyl]benzene-1,2-diol is sourced from PubChem (CID 117220383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).