3-fluoro-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol

C11H16FNO3 — CID 12780318

IUPAC3-fluoro-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol
SMILESCC(C)NCC(O)c1cc(O)c(O)c(F)c1
InChIInChI=1S/C11H16FNO3/c1-6(2)13-5-10(15)7-3-8(12)11(16)9(14)4-7/h3-4,6,10,13-16H,5H2,1-2H3
InChIKeyVFGKJSAOMSVJOX-UHFFFAOYSA-N
MW229.25 g/mol
LogP1.27
Rot. Bonds4

About 3-fluoro-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol

3-fluoro-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol (PubChem CID 12780318) has the molecular formula C11H16FNO3 and a molecular weight of 229.25 g/mol. Its IUPAC name is 3-fluoro-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-fluoro-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol
PubChem CID12780318
Molecular FormulaC11H16FNO3
Molecular Weight229.25 g/mol
Exact Mass229.11
IUPAC Name3-fluoro-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol
SMILESCC(C)NCC(O)c1cc(O)c(O)c(F)c1
InChIInChI=1S/C11H16FNO3/c1-6(2)13-5-10(15)7-3-8(12)11(16)9(14)4-7/h3-4,6,10,13-16H,5H2,1-2H3
InChIKeyVFGKJSAOMSVJOX-UHFFFAOYSA-N
XLogP1.27
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol?
The IUPAC name of 3-fluoro-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol (CID 12780318) is 3-fluoro-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol.
What is the SMILES notation for 3-fluoro-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol?
The canonical SMILES for 3-fluoro-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol is CC(C)NCC(O)c1cc(O)c(O)c(F)c1.
What is the InChIKey of 3-fluoro-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol?
The InChIKey is VFGKJSAOMSVJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO3/c1-6(2)13-5-10(15)7-3-8(12)11(16)9(14)4-7/h3-4,6,10,13-16H,5H2,1-2H3.
What are the key properties of 3-fluoro-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol?
3-fluoro-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol has a molecular weight of 229.25 g/mol, XLogP of 1.27, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol is sourced from PubChem (CID 12780318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).