1-(4-chloro-3-fluorophenyl)butane-1,2,4-triol

C10H12ClFO3 — CID 171871880

IUPAC1-(4-chloro-3-fluorophenyl)butane-1,2,4-triol
SMILESOCCC(O)C(O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C10H12ClFO3/c11-7-2-1-6(5-8(7)12)10(15)9(14)3-4-13/h1-2,5,9-10,13-15H,3-4H2
InChIKeyCQRCQUQCZCOXGM-UHFFFAOYSA-N
MW234.65 g/mol
LogP1.26
Rot. Bonds4

About 1-(4-chloro-3-fluorophenyl)butane-1,2,4-triol

1-(4-chloro-3-fluorophenyl)butane-1,2,4-triol (PubChem CID 171871880) has the molecular formula C10H12ClFO3 and a molecular weight of 234.65 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)butane-1,2,4-triol.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)butane-1,2,4-triol
PubChem CID171871880
Molecular FormulaC10H12ClFO3
Molecular Weight234.65 g/mol
Exact Mass234.05
IUPAC Name1-(4-chloro-3-fluorophenyl)butane-1,2,4-triol
SMILESOCCC(O)C(O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C10H12ClFO3/c11-7-2-1-6(5-8(7)12)10(15)9(14)3-4-13/h1-2,5,9-10,13-15H,3-4H2
InChIKeyCQRCQUQCZCOXGM-UHFFFAOYSA-N
XLogP1.26
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.65
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(4-chloro-3-fluorophenyl)propane-1,3-diol
CID 86696659
1-(4-chloro-3-fluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889797
3-amino-3-(4-chloro-3-fluorophenyl)propan-1-ol;hydrochloride
CID 170874594
(1S,2S)-2-amino-1-(4-chloro-3-fluorophenyl)propane-1,3-diol
CID 95933939
1-(3,5-difluoro-4-hydroxyphenyl)butane-1,2,4-triol
CID 171872261
(1S)-1-(4-chloro-3-fluorophenyl)ethane-1,2-diol
CID 97286939
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-(4-fluorophenyl)butane-1,2,4-triol
CID 171871723
1-(2,6-dichloro-4-fluorophenyl)butane-1,2,4-triol
CID 171872114
3-(4-chloro-3-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170823555
1-(3,4-difluoro-5-hydroxyphenyl)butane-1,2,4-triol
CID 171872253

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)butane-1,2,4-triol?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)butane-1,2,4-triol (CID 171871880) is 1-(4-chloro-3-fluorophenyl)butane-1,2,4-triol.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)butane-1,2,4-triol?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)butane-1,2,4-triol is OCCC(O)C(O)c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)butane-1,2,4-triol?
The InChIKey is CQRCQUQCZCOXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFO3/c11-7-2-1-6(5-8(7)12)10(15)9(14)3-4-13/h1-2,5,9-10,13-15H,3-4H2.
What are the key properties of 1-(4-chloro-3-fluorophenyl)butane-1,2,4-triol?
1-(4-chloro-3-fluorophenyl)butane-1,2,4-triol has a molecular weight of 234.65 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)butane-1,2,4-triol is sourced from PubChem (CID 171871880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).