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

C12H18FNO4 — CID 171859181

IUPAC1-(2-fluoro-4,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol
SMILESCNCC(O)C(O)c1cc(OC)c(OC)cc1F
InChIInChI=1S/C12H18FNO4/c1-14-6-9(15)12(16)7-4-10(17-2)11(18-3)5-8(7)13/h4-5,9,12,14-16H,6H2,1-3H3
InChIKeyZTFWROBGAIMOIY-UHFFFAOYSA-N
MW259.28 g/mol
LogP0.46
Rot. Bonds6

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

1-(2-fluoro-4,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol (PubChem CID 171859181) has the molecular formula C12H18FNO4 and a molecular weight of 259.28 g/mol. Its IUPAC name is 1-(2-fluoro-4,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol.

Molecular Properties

Compound Name1-(2-fluoro-4,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol
PubChem CID171859181
Molecular FormulaC12H18FNO4
Molecular Weight259.28 g/mol
Exact Mass259.12
IUPAC Name1-(2-fluoro-4,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol
SMILESCNCC(O)C(O)c1cc(OC)c(OC)cc1F
InChIInChI=1S/C12H18FNO4/c1-14-6-9(15)12(16)7-4-10(17-2)11(18-3)5-8(7)13/h4-5,9,12,14-16H,6H2,1-3H3
InChIKeyZTFWROBGAIMOIY-UHFFFAOYSA-N
XLogP0.46
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-1-(2-fluoro-4,5-dimethoxyphenyl)propane-1,2-diol
CID 171863279
1-(2-fluoro-3-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859159
3-azido-1-(2-fluoro-4,5-dimethoxyphenyl)propane-1,2-diol
CID 170827269
methyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 171865301
N-[3-(4-amino-2-fluoro-5-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830542
1-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859243
1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859193
1-(4-fluoro-5-methoxy-2-methylphenyl)-2-(methylamino)ethanol
CID 84782753
4-amino-1-(4-amino-2-fluoro-5-methoxyphenyl)butane-1,2-diol
CID 171881741
1-(4,5-dimethoxy-2-propan-2-ylphenyl)-2-(methylamino)ethanol
CID 117386619
1-[2-(difluoromethoxy)-4-fluorophenyl]-3-(methylamino)propane-1,2-diol
CID 171858524
1-(3-ethoxy-4-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859184

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol?
The IUPAC name of 1-(2-fluoro-4,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol (CID 171859181) is 1-(2-fluoro-4,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol.
What is the SMILES notation for 1-(2-fluoro-4,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol?
The canonical SMILES for 1-(2-fluoro-4,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol is CNCC(O)C(O)c1cc(OC)c(OC)cc1F.
What is the InChIKey of 1-(2-fluoro-4,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol?
The InChIKey is ZTFWROBGAIMOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO4/c1-14-6-9(15)12(16)7-4-10(17-2)11(18-3)5-8(7)13/h4-5,9,12,14-16H,6H2,1-3H3.
What are the key properties of 1-(2-fluoro-4,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol?
1-(2-fluoro-4,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol has a molecular weight of 259.28 g/mol, XLogP of 0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol is sourced from PubChem (CID 171859181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).