1-[2-fluoro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol

C12H18FNO3 — CID 171890130

IUPAC1-[2-fluoro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cccc(CO)c1F
InChIInChI=1S/C12H18FNO3/c1-14-6-5-10(16)12(17)9-4-2-3-8(7-15)11(9)13/h2-4,10,12,14-17H,5-7H2,1H3
InChIKeyAOMJANZDJHOGTP-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.32
Rot. Bonds6

About 1-[2-fluoro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol

1-[2-fluoro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol (PubChem CID 171890130) has the molecular formula C12H18FNO3 and a molecular weight of 243.28 g/mol. Its IUPAC name is 1-[2-fluoro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name1-[2-fluoro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
PubChem CID171890130
Molecular FormulaC12H18FNO3
Molecular Weight243.28 g/mol
Exact Mass243.13
IUPAC Name1-[2-fluoro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cccc(CO)c1F
InChIInChI=1S/C12H18FNO3/c1-14-6-5-10(16)12(17)9-4-2-3-8(7-15)11(9)13/h2-4,10,12,14-17H,5-7H2,1H3
InChIKeyAOMJANZDJHOGTP-UHFFFAOYSA-N
XLogP0.32
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-[2-fluoro-3-(hydroxymethyl)phenyl]butane-1,2-diol
CID 171881170
1-[3-[1,2-dihydroxy-4-(methylamino)butyl]-2-fluorophenyl]ethanone
CID 171890543
1-[2-fluoro-3-(hydroxymethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170819789
1-[4-fluoro-2-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890106
4-(methylamino)-1-[2-(methylaminomethyl)phenyl]butane-1,2-diol
CID 171890262
1-(4-amino-2,3-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171890299
4-(methylamino)-1-(2-methylsulfanylphenyl)butane-1,2-diol
CID 171889747
1-[2-fluoro-4-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890128
1-[2-fluoro-5-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890126
1-(2-fluoro-4-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889755
4-[1,2-dihydroxy-4-(methylamino)butyl]-2-benzofuran-1,3-dione
CID 171890965
1-(2-ethenylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889770

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol?
The IUPAC name of 1-[2-fluoro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol (CID 171890130) is 1-[2-fluoro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol.
What is the SMILES notation for 1-[2-fluoro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol?
The canonical SMILES for 1-[2-fluoro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol is CNCCC(O)C(O)c1cccc(CO)c1F.
What is the InChIKey of 1-[2-fluoro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol?
The InChIKey is AOMJANZDJHOGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO3/c1-14-6-5-10(16)12(17)9-4-2-3-8(7-15)11(9)13/h2-4,10,12,14-17H,5-7H2,1H3.
What are the key properties of 1-[2-fluoro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol?
1-[2-fluoro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol has a molecular weight of 243.28 g/mol, XLogP of 0.32, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol is sourced from PubChem (CID 171890130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).