3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propane-1,2-diol

C11H14ClFO4 — CID 171863279

IUPAC3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propane-1,2-diol
SMILESCOc1cc(F)c(C(O)C(O)CCl)cc1OC
InChIInChI=1S/C11H14ClFO4/c1-16-9-3-6(11(15)8(14)5-12)7(13)4-10(9)17-2/h3-4,8,11,14-15H,5H2,1-2H3
InChIKeyOTQPZCUKOLOPQH-UHFFFAOYSA-N
MW264.68 g/mol
LogP1.48
Rot. Bonds5

About 3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propane-1,2-diol

3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propane-1,2-diol (PubChem CID 171863279) has the molecular formula C11H14ClFO4 and a molecular weight of 264.68 g/mol. Its IUPAC name is 3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propane-1,2-diol
PubChem CID171863279
Molecular FormulaC11H14ClFO4
Molecular Weight264.68 g/mol
Exact Mass264.06
IUPAC Name3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propane-1,2-diol
SMILESCOc1cc(F)c(C(O)C(O)CCl)cc1OC
InChIInChI=1S/C11H14ClFO4/c1-16-9-3-6(11(15)8(14)5-12)7(13)4-10(9)17-2/h3-4,8,11,14-15H,5H2,1-2H3
InChIKeyOTQPZCUKOLOPQH-UHFFFAOYSA-N
XLogP1.48
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.68
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-(2,4,5-trimethoxyphenyl)propane-1,2-diol
CID 171863317
1-(2-fluoro-4,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859181
3-azido-1-(2-fluoro-4,5-dimethoxyphenyl)propane-1,2-diol
CID 170827269
3-chloro-1-(3,5-difluoro-2-methoxyphenyl)propane-1,2-diol
CID 171862381
methyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 171865301
4-amino-1-(4-amino-2-fluoro-5-methoxyphenyl)butane-1,2-diol
CID 171881741
5-(3-chloro-1,2-dihydroxypropyl)-3-methoxybenzene-1,2-diol
CID 171863361
5-(2-fluoro-4,5-dimethoxyphenyl)heptane-2,3-diol
CID 83922798
1-(2-fluoro-4,5-dimethoxyphenyl)heptan-1-ol
CID 114753416
(4-bromo-2-fluorophenyl)-(2-fluoro-4,5-dimethoxyphenyl)methanol
CID 62867464
3-chloro-1-(4-methoxy-3-pyridinyl)propane-1,2-diol
CID 171861827
1-(2-fluoro-4,5-dimethoxyphenyl)-2-(4-methylphenyl)ethanol
CID 62865520

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propane-1,2-diol?
The IUPAC name of 3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propane-1,2-diol (CID 171863279) is 3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propane-1,2-diol.
What is the SMILES notation for 3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propane-1,2-diol?
The canonical SMILES for 3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propane-1,2-diol is COc1cc(F)c(C(O)C(O)CCl)cc1OC.
What is the InChIKey of 3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propane-1,2-diol?
The InChIKey is OTQPZCUKOLOPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFO4/c1-16-9-3-6(11(15)8(14)5-12)7(13)4-10(9)17-2/h3-4,8,11,14-15H,5H2,1-2H3.
What are the key properties of 3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propane-1,2-diol?
3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propane-1,2-diol has a molecular weight of 264.68 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propane-1,2-diol is sourced from PubChem (CID 171863279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).