1-(4-fluorophenoxy)-6-hydroxyhexane-2,3-dione

C12H13FO4 — CID 69126322

IUPAC1-(4-fluorophenoxy)-6-hydroxyhexane-2,3-dione
SMILESO=C(CCCO)C(=O)COc1ccc(F)cc1
InChIInChI=1S/C12H13FO4/c13-9-3-5-10(6-4-9)17-8-12(16)11(15)2-1-7-14/h3-6,14H,1-2,7-8H2
InChIKeyQVWKEQTVAMZBMA-UHFFFAOYSA-N
MW240.23 g/mol
LogP1.12
Rot. Bonds7

About 1-(4-fluorophenoxy)-6-hydroxyhexane-2,3-dione

1-(4-fluorophenoxy)-6-hydroxyhexane-2,3-dione (PubChem CID 69126322) has the molecular formula C12H13FO4 and a molecular weight of 240.23 g/mol. Its IUPAC name is 1-(4-fluorophenoxy)-6-hydroxyhexane-2,3-dione.

Molecular Properties

Compound Name1-(4-fluorophenoxy)-6-hydroxyhexane-2,3-dione
PubChem CID69126322
Molecular FormulaC12H13FO4
Molecular Weight240.23 g/mol
Exact Mass240.08
IUPAC Name1-(4-fluorophenoxy)-6-hydroxyhexane-2,3-dione
SMILESO=C(CCCO)C(=O)COc1ccc(F)cc1
InChIInChI=1S/C12H13FO4/c13-9-3-5-10(6-4-9)17-8-12(16)11(15)2-1-7-14/h3-6,14H,1-2,7-8H2
InChIKeyQVWKEQTVAMZBMA-UHFFFAOYSA-N
XLogP1.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

5-(4-fluorophenoxy)-2-oxopentanoic acid
CID 57302572
3-[4-(4-fluorophenyl)phenoxy]propan-1-ol
CID 54464679
4-(4-fluorophenoxy)butanamide
CID 43244704
methyl 2-(4-fluorophenoxy)acetate
CID 580550
3-(4-fluorophenoxy)-N-(5-hydroxypentyl)propanamide
CID 107318784
1-(azetidin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 154828949
N-(1,3-dihydroxypropan-2-yl)-2-(4-fluorophenoxy)acetamide
CID 65315333
1-(4-fluorophenyl)-2-[4-(hydroxymethyl)phenoxy]ethanone
CID 60623791
2-[[2-(4-fluorophenoxy)acetyl]amino]acetate
CID 7100216
6-(4-fluorophenoxy)hexan-2-one
CID 43793627
9-(4-fluorophenoxy)nonanoic acid
CID 66875133
4-amino-1-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119291703

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenoxy)-6-hydroxyhexane-2,3-dione?
The IUPAC name of 1-(4-fluorophenoxy)-6-hydroxyhexane-2,3-dione (CID 69126322) is 1-(4-fluorophenoxy)-6-hydroxyhexane-2,3-dione.
What is the SMILES notation for 1-(4-fluorophenoxy)-6-hydroxyhexane-2,3-dione?
The canonical SMILES for 1-(4-fluorophenoxy)-6-hydroxyhexane-2,3-dione is O=C(CCCO)C(=O)COc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenoxy)-6-hydroxyhexane-2,3-dione?
The InChIKey is QVWKEQTVAMZBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4/c13-9-3-5-10(6-4-9)17-8-12(16)11(15)2-1-7-14/h3-6,14H,1-2,7-8H2.
What are the key properties of 1-(4-fluorophenoxy)-6-hydroxyhexane-2,3-dione?
1-(4-fluorophenoxy)-6-hydroxyhexane-2,3-dione has a molecular weight of 240.23 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenoxy)-6-hydroxyhexane-2,3-dione is sourced from PubChem (CID 69126322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).