1-(3,4-difluoro-5-hydroxyphenyl)butane-1,2,4-triol

C10H12F2O4 — CID 171872253

IUPAC1-(3,4-difluoro-5-hydroxyphenyl)butane-1,2,4-triol
SMILESOCCC(O)C(O)c1cc(O)c(F)c(F)c1
InChIInChI=1S/C10H12F2O4/c11-6-3-5(4-8(15)9(6)12)10(16)7(14)1-2-13/h3-4,7,10,13-16H,1-2H2
InChIKeyGAFYKDNDYSESPB-UHFFFAOYSA-N
MW234.20 g/mol
LogP0.45
Rot. Bonds4

About 1-(3,4-difluoro-5-hydroxyphenyl)butane-1,2,4-triol

1-(3,4-difluoro-5-hydroxyphenyl)butane-1,2,4-triol (PubChem CID 171872253) has the molecular formula C10H12F2O4 and a molecular weight of 234.20 g/mol. Its IUPAC name is 1-(3,4-difluoro-5-hydroxyphenyl)butane-1,2,4-triol.

Molecular Properties

Compound Name1-(3,4-difluoro-5-hydroxyphenyl)butane-1,2,4-triol
PubChem CID171872253
Molecular FormulaC10H12F2O4
Molecular Weight234.20 g/mol
Exact Mass234.07
IUPAC Name1-(3,4-difluoro-5-hydroxyphenyl)butane-1,2,4-triol
SMILESOCCC(O)C(O)c1cc(O)c(F)c(F)c1
InChIInChI=1S/C10H12F2O4/c11-6-3-5(4-8(15)9(6)12)10(16)7(14)1-2-13/h3-4,7,10,13-16H,1-2H2
InChIKeyGAFYKDNDYSESPB-UHFFFAOYSA-N
XLogP0.45
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,5-difluoro-4-hydroxyphenyl)butane-1,2,4-triol
CID 171872261
1-(4-chloro-3-fluorophenyl)butane-1,2,4-triol
CID 171871880
1-(4-fluorophenyl)butane-1,2,4-triol
CID 171871723
1-(2,6-difluoro-4-hydroxyphenyl)butane-1,2,4-triol
CID 171872259
1-[4-fluoro-3-(hydroxymethyl)phenyl]butane-1,2,4-triol
CID 171872202
1-(3-amino-4-fluorophenyl)butane-1,2,4-triol
CID 171872014
1-(6-amino-5-fluoro-3-pyridinyl)butane-1,2,4-triol
CID 171871936
1-(3-chloro-5-hydroxyphenyl)butane-1,2,4-triol
CID 171871896
ethyl 3-(3,4-difluoro-5-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171866057
1-(2,4,6-trifluorophenyl)butane-1,2,4-triol
CID 171872119
3-hydroxy-5-(1,2,4-trihydroxybutyl)-1H-pyridin-2-one
CID 171872063
1-(2,6-dimethyl-4-pyridinyl)butane-1,2,4-triol
CID 171872037

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluoro-5-hydroxyphenyl)butane-1,2,4-triol?
The IUPAC name of 1-(3,4-difluoro-5-hydroxyphenyl)butane-1,2,4-triol (CID 171872253) is 1-(3,4-difluoro-5-hydroxyphenyl)butane-1,2,4-triol.
What is the SMILES notation for 1-(3,4-difluoro-5-hydroxyphenyl)butane-1,2,4-triol?
The canonical SMILES for 1-(3,4-difluoro-5-hydroxyphenyl)butane-1,2,4-triol is OCCC(O)C(O)c1cc(O)c(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluoro-5-hydroxyphenyl)butane-1,2,4-triol?
The InChIKey is GAFYKDNDYSESPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O4/c11-6-3-5(4-8(15)9(6)12)10(16)7(14)1-2-13/h3-4,7,10,13-16H,1-2H2.
What are the key properties of 1-(3,4-difluoro-5-hydroxyphenyl)butane-1,2,4-triol?
1-(3,4-difluoro-5-hydroxyphenyl)butane-1,2,4-triol has a molecular weight of 234.20 g/mol, XLogP of 0.45, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluoro-5-hydroxyphenyl)butane-1,2,4-triol is sourced from PubChem (CID 171872253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).