1-(2-ethoxy-5-fluorophenyl)butane-1,2,4-triol

C12H17FO4 — CID 171872620

IUPAC1-(2-ethoxy-5-fluorophenyl)butane-1,2,4-triol
SMILESCCOc1ccc(F)cc1C(O)C(O)CCO
InChIInChI=1S/C12H17FO4/c1-2-17-11-4-3-8(13)7-9(11)12(16)10(15)5-6-14/h3-4,7,10,12,14-16H,2,5-6H2,1H3
InChIKeyDDQUUXCKYJYYKJ-UHFFFAOYSA-N
MW244.26 g/mol
LogP1.00
Rot. Bonds6

About 1-(2-ethoxy-5-fluorophenyl)butane-1,2,4-triol

1-(2-ethoxy-5-fluorophenyl)butane-1,2,4-triol (PubChem CID 171872620) has the molecular formula C12H17FO4 and a molecular weight of 244.26 g/mol. Its IUPAC name is 1-(2-ethoxy-5-fluorophenyl)butane-1,2,4-triol.

Molecular Properties

Compound Name1-(2-ethoxy-5-fluorophenyl)butane-1,2,4-triol
PubChem CID171872620
Molecular FormulaC12H17FO4
Molecular Weight244.26 g/mol
Exact Mass244.11
IUPAC Name1-(2-ethoxy-5-fluorophenyl)butane-1,2,4-triol
SMILESCCOc1ccc(F)cc1C(O)C(O)CCO
InChIInChI=1S/C12H17FO4/c1-2-17-11-4-3-8(13)7-9(11)12(16)10(15)5-6-14/h3-4,7,10,12,14-16H,2,5-6H2,1H3
InChIKeyDDQUUXCKYJYYKJ-UHFFFAOYSA-N
XLogP1.00
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-azido-1-(2-ethoxy-5-fluorophenyl)butane-1,2-diol
CID 171879785
1-(5-fluoro-2-methylphenyl)butane-1,2,4-triol
CID 171871828
1-(2,5-difluorophenyl)butane-1,2,4-triol
CID 171871871
2-amino-1-(5-fluoro-2-propoxyphenyl)butane-1,4-diol
CID 83944144
3-(2-ethoxy-5-fluorophenyl)-2,3-dihydroxypropanamide
CID 171868483
2-amino-4-(dimethylamino)-1-(2-ethoxy-5-fluorophenyl)butan-1-ol
CID 83944016
3-bromo-1-(5-fluoro-2-methoxyphenyl)propane-1,2-diol
CID 171859876
5-(2-ethoxy-5-fluorophenyl)heptan-2-amine
CID 83944051
(5-bromo-2-ethoxyphenyl)-(2,4-difluorophenyl)methanol
CID 61083035
1-(2,4-difluorophenyl)pentane-1,2-diol
CID 103455031
ethyl (2S)-2-(2-ethoxy-5-fluorophenyl)-2-hydroxyethanimidate
CID 92975441
1-(2-methoxyphenyl)butane-1,2,4-triol
CID 171871923

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxy-5-fluorophenyl)butane-1,2,4-triol?
The IUPAC name of 1-(2-ethoxy-5-fluorophenyl)butane-1,2,4-triol (CID 171872620) is 1-(2-ethoxy-5-fluorophenyl)butane-1,2,4-triol.
What is the SMILES notation for 1-(2-ethoxy-5-fluorophenyl)butane-1,2,4-triol?
The canonical SMILES for 1-(2-ethoxy-5-fluorophenyl)butane-1,2,4-triol is CCOc1ccc(F)cc1C(O)C(O)CCO.
What is the InChIKey of 1-(2-ethoxy-5-fluorophenyl)butane-1,2,4-triol?
The InChIKey is DDQUUXCKYJYYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO4/c1-2-17-11-4-3-8(13)7-9(11)12(16)10(15)5-6-14/h3-4,7,10,12,14-16H,2,5-6H2,1H3.
What are the key properties of 1-(2-ethoxy-5-fluorophenyl)butane-1,2,4-triol?
1-(2-ethoxy-5-fluorophenyl)butane-1,2,4-triol has a molecular weight of 244.26 g/mol, XLogP of 1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxy-5-fluorophenyl)butane-1,2,4-triol is sourced from PubChem (CID 171872620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).