1-[2-fluoro-5-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol

C12H18FNO3 — CID 171890126

IUPAC1-[2-fluoro-5-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cc(CO)ccc1F
InChIInChI=1S/C12H18FNO3/c1-14-5-4-11(16)12(17)9-6-8(7-15)2-3-10(9)13/h2-3,6,11-12,14-17H,4-5,7H2,1H3
InChIKeyOHRONSJGPWDHRI-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.32
Rot. Bonds6

About 1-[2-fluoro-5-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol

1-[2-fluoro-5-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol (PubChem CID 171890126) has the molecular formula C12H18FNO3 and a molecular weight of 243.28 g/mol. Its IUPAC name is 1-[2-fluoro-5-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name1-[2-fluoro-5-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
PubChem CID171890126
Molecular FormulaC12H18FNO3
Molecular Weight243.28 g/mol
Exact Mass243.13
IUPAC Name1-[2-fluoro-5-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cc(CO)ccc1F
InChIInChI=1S/C12H18FNO3/c1-14-5-4-11(16)12(17)9-6-8(7-15)2-3-10(9)13/h2-3,6,11-12,14-17H,4-5,7H2,1H3
InChIKeyOHRONSJGPWDHRI-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

1-[2-fluoro-4-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890128
1-(2-fluoro-5-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889753
1-(2-fluoro-4-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889755
N-[4-[2-fluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171882960
1-[4-fluoro-2-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890106
1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2,4-difluorophenyl]ethanone
CID 171890813
1-(3,4-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889799
1-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890904
1-[2-fluoro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890130
1-(2-chloro-5-fluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889780
[3-(1-aminoethyl)-4-fluorophenyl]methanol
CID 55283216
N-[4-(2,5-difluorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882620

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol?
The IUPAC name of 1-[2-fluoro-5-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol (CID 171890126) is 1-[2-fluoro-5-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol.
What is the SMILES notation for 1-[2-fluoro-5-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol?
The canonical SMILES for 1-[2-fluoro-5-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol is CNCCC(O)C(O)c1cc(CO)ccc1F.
What is the InChIKey of 1-[2-fluoro-5-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol?
The InChIKey is OHRONSJGPWDHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO3/c1-14-5-4-11(16)12(17)9-6-8(7-15)2-3-10(9)13/h2-3,6,11-12,14-17H,4-5,7H2,1H3.
What are the key properties of 1-[2-fluoro-5-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol?
1-[2-fluoro-5-(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-5-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol is sourced from PubChem (CID 171890126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).