1-[4-fluoro-3-(hydroxymethyl)phenyl]butane-1,2,4-triol

C11H15FO4 — CID 171872202

IUPAC1-[4-fluoro-3-(hydroxymethyl)phenyl]butane-1,2,4-triol
SMILESOCCC(O)C(O)c1ccc(F)c(CO)c1
InChIInChI=1S/C11H15FO4/c12-9-2-1-7(5-8(9)6-14)11(16)10(15)3-4-13/h1-2,5,10-11,13-16H,3-4,6H2
InChIKeyJINYQKGDJNAMCA-UHFFFAOYSA-N
MW230.23 g/mol
LogP0.09
Rot. Bonds5

About 1-[4-fluoro-3-(hydroxymethyl)phenyl]butane-1,2,4-triol

1-[4-fluoro-3-(hydroxymethyl)phenyl]butane-1,2,4-triol (PubChem CID 171872202) has the molecular formula C11H15FO4 and a molecular weight of 230.23 g/mol. Its IUPAC name is 1-[4-fluoro-3-(hydroxymethyl)phenyl]butane-1,2,4-triol.

Molecular Properties

Compound Name1-[4-fluoro-3-(hydroxymethyl)phenyl]butane-1,2,4-triol
PubChem CID171872202
Molecular FormulaC11H15FO4
Molecular Weight230.23 g/mol
Exact Mass230.10
IUPAC Name1-[4-fluoro-3-(hydroxymethyl)phenyl]butane-1,2,4-triol
SMILESOCCC(O)C(O)c1ccc(F)c(CO)c1
InChIInChI=1S/C11H15FO4/c12-9-2-1-7(5-8(9)6-14)11(16)10(15)3-4-13/h1-2,5,10-11,13-16H,3-4,6H2
InChIKeyJINYQKGDJNAMCA-UHFFFAOYSA-N
XLogP0.09
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-[4-fluoro-3-(hydroxymethyl)phenyl]propan-1-ol
CID 55271579
(3R)-3-amino-3-[4-fluoro-3-(hydroxymethyl)phenyl]propan-1-ol
CID 55272189
1-(3-amino-4-fluorophenyl)butane-1,2,4-triol
CID 171872014
S-[3-[4-fluoro-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170821836
1-(4-chloro-3-fluorophenyl)butane-1,2,4-triol
CID 171871880
tert-butyl N-[4-[4-fluoro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171884743
1-(2-fluoro-4-pyridinyl)butane-1,2,4-triol
CID 171871784
1-(4-fluorophenyl)butane-1,2,4-triol
CID 171871723
1-(3,5-difluoro-4-hydroxyphenyl)butane-1,2,4-triol
CID 171872261
benzyl N-[4-[4-fluoro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888327
1-(2,5-difluorophenyl)butane-1,2,4-triol
CID 171871871
1-(3,4-difluoro-5-hydroxyphenyl)butane-1,2,4-triol
CID 171872253

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(hydroxymethyl)phenyl]butane-1,2,4-triol?
The IUPAC name of 1-[4-fluoro-3-(hydroxymethyl)phenyl]butane-1,2,4-triol (CID 171872202) is 1-[4-fluoro-3-(hydroxymethyl)phenyl]butane-1,2,4-triol.
What is the SMILES notation for 1-[4-fluoro-3-(hydroxymethyl)phenyl]butane-1,2,4-triol?
The canonical SMILES for 1-[4-fluoro-3-(hydroxymethyl)phenyl]butane-1,2,4-triol is OCCC(O)C(O)c1ccc(F)c(CO)c1.
What is the InChIKey of 1-[4-fluoro-3-(hydroxymethyl)phenyl]butane-1,2,4-triol?
The InChIKey is JINYQKGDJNAMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FO4/c12-9-2-1-7(5-8(9)6-14)11(16)10(15)3-4-13/h1-2,5,10-11,13-16H,3-4,6H2.
What are the key properties of 1-[4-fluoro-3-(hydroxymethyl)phenyl]butane-1,2,4-triol?
1-[4-fluoro-3-(hydroxymethyl)phenyl]butane-1,2,4-triol has a molecular weight of 230.23 g/mol, XLogP of 0.09, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(hydroxymethyl)phenyl]butane-1,2,4-triol is sourced from PubChem (CID 171872202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).