5-(2-fluoro-5-methylphenoxy)-2-methyl-2-(propylamino)pentanoic acid

C16H24FNO3 — CID 64854093

IUPAC5-(2-fluoro-5-methylphenoxy)-2-methyl-2-(propylamino)pentanoic acid
SMILESCCCNC(C)(CCCOc1cc(C)ccc1F)C(=O)O
InChIInChI=1S/C16H24FNO3/c1-4-9-18-16(3,15(19)20)8-5-10-21-14-11-12(2)6-7-13(14)17/h6-7,11,18H,4-5,8-10H2,1-3H3,(H,19,20)
InChIKeyLOQNUVMDKVRRMI-UHFFFAOYSA-N
MW297.37 g/mol
LogP3.14
Rot. Bonds9

About 5-(2-fluoro-5-methylphenoxy)-2-methyl-2-(propylamino)pentanoic acid

5-(2-fluoro-5-methylphenoxy)-2-methyl-2-(propylamino)pentanoic acid (PubChem CID 64854093) has the molecular formula C16H24FNO3 and a molecular weight of 297.37 g/mol. Its IUPAC name is 5-(2-fluoro-5-methylphenoxy)-2-methyl-2-(propylamino)pentanoic acid.

Molecular Properties

Compound Name5-(2-fluoro-5-methylphenoxy)-2-methyl-2-(propylamino)pentanoic acid
PubChem CID64854093
Molecular FormulaC16H24FNO3
Molecular Weight297.37 g/mol
Exact Mass297.17
IUPAC Name5-(2-fluoro-5-methylphenoxy)-2-methyl-2-(propylamino)pentanoic acid
SMILESCCCNC(C)(CCCOc1cc(C)ccc1F)C(=O)O
InChIInChI=1S/C16H24FNO3/c1-4-9-18-16(3,15(19)20)8-5-10-21-14-11-12(2)6-7-13(14)17/h6-7,11,18H,4-5,8-10H2,1-3H3,(H,19,20)
InChIKeyLOQNUVMDKVRRMI-UHFFFAOYSA-N
XLogP3.14
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-5-methylphenoxy)-2-methyl-2-(propylamino)pentanoic acid?
The IUPAC name of 5-(2-fluoro-5-methylphenoxy)-2-methyl-2-(propylamino)pentanoic acid (CID 64854093) is 5-(2-fluoro-5-methylphenoxy)-2-methyl-2-(propylamino)pentanoic acid.
What is the SMILES notation for 5-(2-fluoro-5-methylphenoxy)-2-methyl-2-(propylamino)pentanoic acid?
The canonical SMILES for 5-(2-fluoro-5-methylphenoxy)-2-methyl-2-(propylamino)pentanoic acid is CCCNC(C)(CCCOc1cc(C)ccc1F)C(=O)O.
What is the InChIKey of 5-(2-fluoro-5-methylphenoxy)-2-methyl-2-(propylamino)pentanoic acid?
The InChIKey is LOQNUVMDKVRRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FNO3/c1-4-9-18-16(3,15(19)20)8-5-10-21-14-11-12(2)6-7-13(14)17/h6-7,11,18H,4-5,8-10H2,1-3H3,(H,19,20).
What are the key properties of 5-(2-fluoro-5-methylphenoxy)-2-methyl-2-(propylamino)pentanoic acid?
5-(2-fluoro-5-methylphenoxy)-2-methyl-2-(propylamino)pentanoic acid has a molecular weight of 297.37 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-5-methylphenoxy)-2-methyl-2-(propylamino)pentanoic acid is sourced from PubChem (CID 64854093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).