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

C10H12ClFO4 — CID 171872255

IUPAC1-(3-chloro-5-fluoro-2-hydroxyphenyl)butane-1,2,4-triol
SMILESOCCC(O)C(O)c1cc(F)cc(Cl)c1O
InChIInChI=1S/C10H12ClFO4/c11-7-4-5(12)3-6(9(7)15)10(16)8(14)1-2-13/h3-4,8,10,13-16H,1-2H2
InChIKeyTUWIYOYOZQTMEU-UHFFFAOYSA-N
MW250.65 g/mol
LogP0.96
Rot. Bonds4

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

1-(3-chloro-5-fluoro-2-hydroxyphenyl)butane-1,2,4-triol (PubChem CID 171872255) has the molecular formula C10H12ClFO4 and a molecular weight of 250.65 g/mol. Its IUPAC name is 1-(3-chloro-5-fluoro-2-hydroxyphenyl)butane-1,2,4-triol.

Molecular Properties

Compound Name1-(3-chloro-5-fluoro-2-hydroxyphenyl)butane-1,2,4-triol
PubChem CID171872255
Molecular FormulaC10H12ClFO4
Molecular Weight250.65 g/mol
Exact Mass250.04
IUPAC Name1-(3-chloro-5-fluoro-2-hydroxyphenyl)butane-1,2,4-triol
SMILESOCCC(O)C(O)c1cc(F)cc(Cl)c1O
InChIInChI=1S/C10H12ClFO4/c11-7-4-5(12)3-6(9(7)15)10(16)8(14)1-2-13/h3-4,8,10,13-16H,1-2H2
InChIKeyTUWIYOYOZQTMEU-UHFFFAOYSA-N
XLogP0.96
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.65
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-5-fluoro-2-hydroxyphenyl)propane-1,2,3-triol
CID 170817813
1-(2,6-dichloro-4-fluorophenyl)butane-1,2,4-triol
CID 171872114
1-(2,5-difluorophenyl)butane-1,2,4-triol
CID 171871871
1-(5-fluoro-2-methylphenyl)butane-1,2,4-triol
CID 171871828
1-(2,4,6-trifluorophenyl)butane-1,2,4-triol
CID 171872119
2-(3-chloro-5-fluoro-2-hydroxyphenyl)-2-hydroxyacetic acid
CID 117314960
2-[(1R)-1-amino-2-fluoroethyl]-6-chloro-4-fluorophenol;hydrochloride
CID 171255975
1-(2-ethoxy-5-fluorophenyl)butane-1,2,4-triol
CID 171872620
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
4-bromo-1-(2,6-dichloro-4-fluorophenyl)butane-1,2-diol
CID 171891823
1-(2,6-dichloro-4-fluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873906

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-fluoro-2-hydroxyphenyl)butane-1,2,4-triol?
The IUPAC name of 1-(3-chloro-5-fluoro-2-hydroxyphenyl)butane-1,2,4-triol (CID 171872255) is 1-(3-chloro-5-fluoro-2-hydroxyphenyl)butane-1,2,4-triol.
What is the SMILES notation for 1-(3-chloro-5-fluoro-2-hydroxyphenyl)butane-1,2,4-triol?
The canonical SMILES for 1-(3-chloro-5-fluoro-2-hydroxyphenyl)butane-1,2,4-triol is OCCC(O)C(O)c1cc(F)cc(Cl)c1O.
What is the InChIKey of 1-(3-chloro-5-fluoro-2-hydroxyphenyl)butane-1,2,4-triol?
The InChIKey is TUWIYOYOZQTMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFO4/c11-7-4-5(12)3-6(9(7)15)10(16)8(14)1-2-13/h3-4,8,10,13-16H,1-2H2.
What are the key properties of 1-(3-chloro-5-fluoro-2-hydroxyphenyl)butane-1,2,4-triol?
1-(3-chloro-5-fluoro-2-hydroxyphenyl)butane-1,2,4-triol has a molecular weight of 250.65 g/mol, XLogP of 0.96, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-fluoro-2-hydroxyphenyl)butane-1,2,4-triol is sourced from PubChem (CID 171872255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).