1-[5-fluoro-2-hydroxy-3-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]phenyl]ethanone

C16H24FNO3 — CID 62035016

IUPAC1-[5-fluoro-2-hydroxy-3-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]phenyl]ethanone
SMILESCCC(CC)N(CCO)Cc1cc(F)cc(C(C)=O)c1O
InChIInChI=1S/C16H24FNO3/c1-4-14(5-2)18(6-7-19)10-12-8-13(17)9-15(11(3)20)16(12)21/h8-9,14,19,21H,4-7,10H2,1-3H3
InChIKeyOEIFMOMFCMOSRU-UHFFFAOYSA-N
MW297.37 g/mol
LogP2.72
Rot. Bonds8

About 1-[5-fluoro-2-hydroxy-3-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]phenyl]ethanone

1-[5-fluoro-2-hydroxy-3-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]phenyl]ethanone (PubChem CID 62035016) has the molecular formula C16H24FNO3 and a molecular weight of 297.37 g/mol. Its IUPAC name is 1-[5-fluoro-2-hydroxy-3-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[5-fluoro-2-hydroxy-3-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]phenyl]ethanone
PubChem CID62035016
Molecular FormulaC16H24FNO3
Molecular Weight297.37 g/mol
Exact Mass297.17
IUPAC Name1-[5-fluoro-2-hydroxy-3-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]phenyl]ethanone
SMILESCCC(CC)N(CCO)Cc1cc(F)cc(C(C)=O)c1O
InChIInChI=1S/C16H24FNO3/c1-4-14(5-2)18(6-7-19)10-12-8-13(17)9-15(11(3)20)16(12)21/h8-9,14,19,21H,4-7,10H2,1-3H3
InChIKeyOEIFMOMFCMOSRU-UHFFFAOYSA-N
XLogP2.72
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-hydroxy-3-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]phenyl]ethanone?
The IUPAC name of 1-[5-fluoro-2-hydroxy-3-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]phenyl]ethanone (CID 62035016) is 1-[5-fluoro-2-hydroxy-3-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[5-fluoro-2-hydroxy-3-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]phenyl]ethanone?
The canonical SMILES for 1-[5-fluoro-2-hydroxy-3-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]phenyl]ethanone is CCC(CC)N(CCO)Cc1cc(F)cc(C(C)=O)c1O.
What is the InChIKey of 1-[5-fluoro-2-hydroxy-3-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]phenyl]ethanone?
The InChIKey is OEIFMOMFCMOSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO3/c1-4-14(5-2)18(6-7-19)10-12-8-13(17)9-15(11(3)20)16(12)21/h8-9,14,19,21H,4-7,10H2,1-3H3.
What are the key properties of 1-[5-fluoro-2-hydroxy-3-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]phenyl]ethanone?
1-[5-fluoro-2-hydroxy-3-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]phenyl]ethanone has a molecular weight of 297.37 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-hydroxy-3-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]phenyl]ethanone is sourced from PubChem (CID 62035016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).