1-[5-fluoro-2-hydroxy-3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]phenyl]ethanone

C14H20FNO4 — CID 62029375

IUPAC1-[5-fluoro-2-hydroxy-3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]phenyl]ethanone
SMILESCOCC(O)CN(C)Cc1cc(F)cc(C(C)=O)c1O
InChIInChI=1S/C14H20FNO4/c1-9(17)13-5-11(15)4-10(14(13)19)6-16(2)7-12(18)8-20-3/h4-5,12,18-19H,6-8H2,1-3H3
InChIKeyWSRHVKFQTNRWIY-UHFFFAOYSA-N
MW285.31 g/mol
LogP1.17
Rot. Bonds7

About 1-[5-fluoro-2-hydroxy-3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]phenyl]ethanone

1-[5-fluoro-2-hydroxy-3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]phenyl]ethanone (PubChem CID 62029375) has the molecular formula C14H20FNO4 and a molecular weight of 285.31 g/mol. Its IUPAC name is 1-[5-fluoro-2-hydroxy-3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[5-fluoro-2-hydroxy-3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]phenyl]ethanone
PubChem CID62029375
Molecular FormulaC14H20FNO4
Molecular Weight285.31 g/mol
Exact Mass285.14
IUPAC Name1-[5-fluoro-2-hydroxy-3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]phenyl]ethanone
SMILESCOCC(O)CN(C)Cc1cc(F)cc(C(C)=O)c1O
InChIInChI=1S/C14H20FNO4/c1-9(17)13-5-11(15)4-10(14(13)19)6-16(2)7-12(18)8-20-3/h4-5,12,18-19H,6-8H2,1-3H3
InChIKeyWSRHVKFQTNRWIY-UHFFFAOYSA-N
XLogP1.17
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzenecarbothioamide
CID 63293236
1-[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-fluoro-2-hydroxyphenyl]ethanone
CID 62035798
4-fluoro-3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzamide
CID 62015149
1-[3-[[butan-2-yl(ethyl)amino]methyl]-5-fluoro-2-hydroxyphenyl]ethanone
CID 43793015
1-[(5-bromo-2-fluorophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 62014573
1-[(3,4-dimethylphenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 62016738
1-[5-fluoro-2-hydroxy-3-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]phenyl]ethanone
CID 62035016
(2S)-1-[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]-3-methoxypropan-2-ol
CID 100857627
2,5-difluoro-N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-nitrobenzamide
CID 107121985
1-[(3-chloro-4-fluorophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 103883811
1-[5-fluoro-2-hydroxy-3-[[methyl(oxan-4-yl)amino]methyl]phenyl]ethanone
CID 43793203
1-[(5-chloro-2-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 79493100

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-hydroxy-3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]phenyl]ethanone?
The IUPAC name of 1-[5-fluoro-2-hydroxy-3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]phenyl]ethanone (CID 62029375) is 1-[5-fluoro-2-hydroxy-3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[5-fluoro-2-hydroxy-3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]phenyl]ethanone?
The canonical SMILES for 1-[5-fluoro-2-hydroxy-3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]phenyl]ethanone is COCC(O)CN(C)Cc1cc(F)cc(C(C)=O)c1O.
What is the InChIKey of 1-[5-fluoro-2-hydroxy-3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]phenyl]ethanone?
The InChIKey is WSRHVKFQTNRWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO4/c1-9(17)13-5-11(15)4-10(14(13)19)6-16(2)7-12(18)8-20-3/h4-5,12,18-19H,6-8H2,1-3H3.
What are the key properties of 1-[5-fluoro-2-hydroxy-3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]phenyl]ethanone?
1-[5-fluoro-2-hydroxy-3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]phenyl]ethanone has a molecular weight of 285.31 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-hydroxy-3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]phenyl]ethanone is sourced from PubChem (CID 62029375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).