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

C11H16FNO3 — CID 171881170

IUPAC4-amino-1-[2-fluoro-3-(hydroxymethyl)phenyl]butane-1,2-diol
SMILESNCCC(O)C(O)c1cccc(CO)c1F
InChIInChI=1S/C11H16FNO3/c12-10-7(6-14)2-1-3-8(10)11(16)9(15)4-5-13/h1-3,9,11,14-16H,4-6,13H2
InChIKeyDIUPOXVFXKALBL-UHFFFAOYSA-N
MW229.25 g/mol
LogP0.06
Rot. Bonds5

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

4-amino-1-[2-fluoro-3-(hydroxymethyl)phenyl]butane-1,2-diol (PubChem CID 171881170) has the molecular formula C11H16FNO3 and a molecular weight of 229.25 g/mol. Its IUPAC name is 4-amino-1-[2-fluoro-3-(hydroxymethyl)phenyl]butane-1,2-diol.

Molecular Properties

Compound Name4-amino-1-[2-fluoro-3-(hydroxymethyl)phenyl]butane-1,2-diol
PubChem CID171881170
Molecular FormulaC11H16FNO3
Molecular Weight229.25 g/mol
Exact Mass229.11
IUPAC Name4-amino-1-[2-fluoro-3-(hydroxymethyl)phenyl]butane-1,2-diol
SMILESNCCC(O)C(O)c1cccc(CO)c1F
InChIInChI=1S/C11H16FNO3/c12-10-7(6-14)2-1-3-8(10)11(16)9(15)4-5-13/h1-3,9,11,14-16H,4-6,13H2
InChIKeyDIUPOXVFXKALBL-UHFFFAOYSA-N
XLogP0.06
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-1-(3-amino-2-fluorophenyl)butane-1,2-diol
CID 171880979
1-[2-fluoro-3-(hydroxymethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170819789
1-[2-fluoro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890130
3-[2-fluoro-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanamide
CID 171868077
4-amino-1-(3-fluoro-2-methylphenyl)butane-1,2-diol
CID 171880803
2-(4-amino-1,2-dihydroxybutyl)-6-fluorobenzaldehyde
CID 171881179
ethyl 3-[2-fluoro-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate
CID 171866017
4-amino-1-(2,6-difluorophenyl)butane-1,2-diol
CID 171880830
4-amino-1-(4-amino-2,5-difluorophenyl)butane-1,2-diol
CID 171881337
1-(2,3-difluorophenyl)pentane-1,2-diol
CID 103454950
4-amino-1-(2,3,5-trifluorophenyl)butane-1,2-diol
CID 171881078
4-chloro-1-[3-(hydroxymethyl)-2-methylphenyl]butane-1,2-diol
CID 171893749

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[2-fluoro-3-(hydroxymethyl)phenyl]butane-1,2-diol?
The IUPAC name of 4-amino-1-[2-fluoro-3-(hydroxymethyl)phenyl]butane-1,2-diol (CID 171881170) is 4-amino-1-[2-fluoro-3-(hydroxymethyl)phenyl]butane-1,2-diol.
What is the SMILES notation for 4-amino-1-[2-fluoro-3-(hydroxymethyl)phenyl]butane-1,2-diol?
The canonical SMILES for 4-amino-1-[2-fluoro-3-(hydroxymethyl)phenyl]butane-1,2-diol is NCCC(O)C(O)c1cccc(CO)c1F.
What is the InChIKey of 4-amino-1-[2-fluoro-3-(hydroxymethyl)phenyl]butane-1,2-diol?
The InChIKey is DIUPOXVFXKALBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO3/c12-10-7(6-14)2-1-3-8(10)11(16)9(15)4-5-13/h1-3,9,11,14-16H,4-6,13H2.
What are the key properties of 4-amino-1-[2-fluoro-3-(hydroxymethyl)phenyl]butane-1,2-diol?
4-amino-1-[2-fluoro-3-(hydroxymethyl)phenyl]butane-1,2-diol has a molecular weight of 229.25 g/mol, XLogP of 0.06, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[2-fluoro-3-(hydroxymethyl)phenyl]butane-1,2-diol is sourced from PubChem (CID 171881170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).