1-[(5-fluoro-2,3,4-trihydroxyphenyl)methylamino]-4-hydroxy-3-methylbutan-2-one

C12H16FNO5 — CID 158415573

IUPAC1-[(5-fluoro-2,3,4-trihydroxyphenyl)methylamino]-4-hydroxy-3-methylbutan-2-one
SMILESCC(CO)C(=O)CNCc1cc(F)c(O)c(O)c1O
InChIInChI=1S/C12H16FNO5/c1-6(5-15)9(16)4-14-3-7-2-8(13)11(18)12(19)10(7)17/h2,6,14-15,17-19H,3-5H2,1H3
InChIKeyLBOFPBYQBDOEOL-UHFFFAOYSA-N
MW273.26 g/mol
LogP0.23
Rot. Bonds6

About 1-[(5-fluoro-2,3,4-trihydroxyphenyl)methylamino]-4-hydroxy-3-methylbutan-2-one

1-[(5-fluoro-2,3,4-trihydroxyphenyl)methylamino]-4-hydroxy-3-methylbutan-2-one (PubChem CID 158415573) has the molecular formula C12H16FNO5 and a molecular weight of 273.26 g/mol. Its IUPAC name is 1-[(5-fluoro-2,3,4-trihydroxyphenyl)methylamino]-4-hydroxy-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[(5-fluoro-2,3,4-trihydroxyphenyl)methylamino]-4-hydroxy-3-methylbutan-2-one
PubChem CID158415573
Molecular FormulaC12H16FNO5
Molecular Weight273.26 g/mol
Exact Mass273.10
IUPAC Name1-[(5-fluoro-2,3,4-trihydroxyphenyl)methylamino]-4-hydroxy-3-methylbutan-2-one
SMILESCC(CO)C(=O)CNCc1cc(F)c(O)c(O)c1O
InChIInChI=1S/C12H16FNO5/c1-6(5-15)9(16)4-14-3-7-2-8(13)11(18)12(19)10(7)17/h2,6,14-15,17-19H,3-5H2,1H3
InChIKeyLBOFPBYQBDOEOL-UHFFFAOYSA-N
XLogP0.23
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 50.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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 1-[(5-fluoro-2,3,4-trihydroxyphenyl)methylamino]-4-hydroxy-3-methylbutan-2-one?
The IUPAC name of 1-[(5-fluoro-2,3,4-trihydroxyphenyl)methylamino]-4-hydroxy-3-methylbutan-2-one (CID 158415573) is 1-[(5-fluoro-2,3,4-trihydroxyphenyl)methylamino]-4-hydroxy-3-methylbutan-2-one.
What is the SMILES notation for 1-[(5-fluoro-2,3,4-trihydroxyphenyl)methylamino]-4-hydroxy-3-methylbutan-2-one?
The canonical SMILES for 1-[(5-fluoro-2,3,4-trihydroxyphenyl)methylamino]-4-hydroxy-3-methylbutan-2-one is CC(CO)C(=O)CNCc1cc(F)c(O)c(O)c1O.
What is the InChIKey of 1-[(5-fluoro-2,3,4-trihydroxyphenyl)methylamino]-4-hydroxy-3-methylbutan-2-one?
The InChIKey is LBOFPBYQBDOEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO5/c1-6(5-15)9(16)4-14-3-7-2-8(13)11(18)12(19)10(7)17/h2,6,14-15,17-19H,3-5H2,1H3.
What are the key properties of 1-[(5-fluoro-2,3,4-trihydroxyphenyl)methylamino]-4-hydroxy-3-methylbutan-2-one?
1-[(5-fluoro-2,3,4-trihydroxyphenyl)methylamino]-4-hydroxy-3-methylbutan-2-one has a molecular weight of 273.26 g/mol, XLogP of 0.23, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-2,3,4-trihydroxyphenyl)methylamino]-4-hydroxy-3-methylbutan-2-one is sourced from PubChem (CID 158415573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).