fluoro 3-[2-[3-[2-(3-methylbutylamino)ethyl]phenyl]ethoxy]propanoate

C18H28FNO3 — CID 142313680

IUPACfluoro 3-[2-[3-[2-(3-methylbutylamino)ethyl]phenyl]ethoxy]propanoate
SMILESCC(C)CCNCCc1cccc(CCOCCC(=O)OF)c1
InChIInChI=1S/C18H28FNO3/c1-15(2)6-10-20-11-7-16-4-3-5-17(14-16)8-12-22-13-9-18(21)23-19/h3-5,14-15,20H,6-13H2,1-2H3
InChIKeyVLOKUEDFZDLUOA-UHFFFAOYSA-N
MW325.42 g/mol
LogP3.24
Rot. Bonds12

About fluoro 3-[2-[3-[2-(3-methylbutylamino)ethyl]phenyl]ethoxy]propanoate

fluoro 3-[2-[3-[2-(3-methylbutylamino)ethyl]phenyl]ethoxy]propanoate (PubChem CID 142313680) has the molecular formula C18H28FNO3 and a molecular weight of 325.42 g/mol. Its IUPAC name is fluoro 3-[2-[3-[2-(3-methylbutylamino)ethyl]phenyl]ethoxy]propanoate.

Molecular Properties

Compound Namefluoro 3-[2-[3-[2-(3-methylbutylamino)ethyl]phenyl]ethoxy]propanoate
PubChem CID142313680
Molecular FormulaC18H28FNO3
Molecular Weight325.42 g/mol
Exact Mass325.21
IUPAC Namefluoro 3-[2-[3-[2-(3-methylbutylamino)ethyl]phenyl]ethoxy]propanoate
SMILESCC(C)CCNCCc1cccc(CCOCCC(=O)OF)c1
InChIInChI=1S/C18H28FNO3/c1-15(2)6-10-20-11-7-16-4-3-5-17(14-16)8-12-22-13-9-18(21)23-19/h3-5,14-15,20H,6-13H2,1-2H3
InChIKeyVLOKUEDFZDLUOA-UHFFFAOYSA-N
XLogP3.24
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 fluoro 3-[2-[3-[2-(3-methylbutylamino)ethyl]phenyl]ethoxy]propanoate?
The IUPAC name of fluoro 3-[2-[3-[2-(3-methylbutylamino)ethyl]phenyl]ethoxy]propanoate (CID 142313680) is fluoro 3-[2-[3-[2-(3-methylbutylamino)ethyl]phenyl]ethoxy]propanoate.
What is the SMILES notation for fluoro 3-[2-[3-[2-(3-methylbutylamino)ethyl]phenyl]ethoxy]propanoate?
The canonical SMILES for fluoro 3-[2-[3-[2-(3-methylbutylamino)ethyl]phenyl]ethoxy]propanoate is CC(C)CCNCCc1cccc(CCOCCC(=O)OF)c1.
What is the InChIKey of fluoro 3-[2-[3-[2-(3-methylbutylamino)ethyl]phenyl]ethoxy]propanoate?
The InChIKey is VLOKUEDFZDLUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FNO3/c1-15(2)6-10-20-11-7-16-4-3-5-17(14-16)8-12-22-13-9-18(21)23-19/h3-5,14-15,20H,6-13H2,1-2H3.
What are the key properties of fluoro 3-[2-[3-[2-(3-methylbutylamino)ethyl]phenyl]ethoxy]propanoate?
fluoro 3-[2-[3-[2-(3-methylbutylamino)ethyl]phenyl]ethoxy]propanoate has a molecular weight of 325.42 g/mol, XLogP of 3.24, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 3-[2-[3-[2-(3-methylbutylamino)ethyl]phenyl]ethoxy]propanoate is sourced from PubChem (CID 142313680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).