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

C10H11ClF2O3 — CID 171872120

IUPAC1-(3-chloro-2,4-difluorophenyl)butane-1,2,4-triol
SMILESOCCC(O)C(O)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C10H11ClF2O3/c11-8-6(12)2-1-5(9(8)13)10(16)7(15)3-4-14/h1-2,7,10,14-16H,3-4H2
InChIKeyFOVIEKQNYZDNMW-UHFFFAOYSA-N
MW252.64 g/mol
LogP1.39
Rot. Bonds4

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

1-(3-chloro-2,4-difluorophenyl)butane-1,2,4-triol (PubChem CID 171872120) has the molecular formula C10H11ClF2O3 and a molecular weight of 252.64 g/mol. Its IUPAC name is 1-(3-chloro-2,4-difluorophenyl)butane-1,2,4-triol.

Molecular Properties

Compound Name1-(3-chloro-2,4-difluorophenyl)butane-1,2,4-triol
PubChem CID171872120
Molecular FormulaC10H11ClF2O3
Molecular Weight252.64 g/mol
Exact Mass252.04
IUPAC Name1-(3-chloro-2,4-difluorophenyl)butane-1,2,4-triol
SMILESOCCC(O)C(O)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C10H11ClF2O3/c11-8-6(12)2-1-5(9(8)13)10(16)7(15)3-4-14/h1-2,7,10,14-16H,3-4H2
InChIKeyFOVIEKQNYZDNMW-UHFFFAOYSA-N
XLogP1.39
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.64
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-(3-chloro-2,4-difluorophenyl)butane-1,2,4-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-3-(3-chloro-2,4-difluorophenyl)propan-1-ol
CID 84788312
1-(4-fluoronaphthalen-1-yl)butane-1,2,4-triol
CID 171873026
1-(2,5-difluorophenyl)butane-1,2,4-triol
CID 171871871
5-chloro-2-(1,2,4-trihydroxybutyl)benzoic acid
CID 171872580
1-(4-chloro-2-fluorophenyl)propane-1,2,3-triol
CID 170817442
1-(4-chloro-3-fluorophenyl)butane-1,2,4-triol
CID 171871880
1-(2,6-difluoro-3-pyridinyl)butane-1,2,4-triol
CID 171872056
1-(3-amino-4-fluorophenyl)butane-1,2,4-triol
CID 171872014
4-amino-1-(2-chloro-4-fluoro-3-methylphenyl)butane-1,2-diol
CID 171881103
methyl 3-(3-chloro-2,4-difluorophenyl)-2,3-dihydroxypropanoate
CID 171863884
2-[4-chloro-2-(1,2,4-trihydroxybutyl)phenyl]acetic acid
CID 171872843
9H-fluoren-9-ylmethyl N-[4-(3-chloro-2,4-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886453

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2,4-difluorophenyl)butane-1,2,4-triol?
The IUPAC name of 1-(3-chloro-2,4-difluorophenyl)butane-1,2,4-triol (CID 171872120) is 1-(3-chloro-2,4-difluorophenyl)butane-1,2,4-triol.
What is the SMILES notation for 1-(3-chloro-2,4-difluorophenyl)butane-1,2,4-triol?
The canonical SMILES for 1-(3-chloro-2,4-difluorophenyl)butane-1,2,4-triol is OCCC(O)C(O)c1ccc(F)c(Cl)c1F.
What is the InChIKey of 1-(3-chloro-2,4-difluorophenyl)butane-1,2,4-triol?
The InChIKey is FOVIEKQNYZDNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF2O3/c11-8-6(12)2-1-5(9(8)13)10(16)7(15)3-4-14/h1-2,7,10,14-16H,3-4H2.
What are the key properties of 1-(3-chloro-2,4-difluorophenyl)butane-1,2,4-triol?
1-(3-chloro-2,4-difluorophenyl)butane-1,2,4-triol has a molecular weight of 252.64 g/mol, XLogP of 1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2,4-difluorophenyl)butane-1,2,4-triol is sourced from PubChem (CID 171872120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).