fluoro 3-[2-[3-(2-aminoethyl)phenyl]ethoxy]propanoate

C13H18FNO3 — CID 142313511

IUPACfluoro 3-[2-[3-(2-aminoethyl)phenyl]ethoxy]propanoate
SMILESNCCc1cccc(CCOCCC(=O)OF)c1
InChIInChI=1S/C13H18FNO3/c14-18-13(16)6-9-17-8-5-12-3-1-2-11(10-12)4-7-15/h1-3,10H,4-9,15H2
InChIKeyPUHGXEOBIKNWCY-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.56
Rot. Bonds8

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

fluoro 3-[2-[3-(2-aminoethyl)phenyl]ethoxy]propanoate (PubChem CID 142313511) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is fluoro 3-[2-[3-(2-aminoethyl)phenyl]ethoxy]propanoate.

Molecular Properties

Compound Namefluoro 3-[2-[3-(2-aminoethyl)phenyl]ethoxy]propanoate
PubChem CID142313511
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Namefluoro 3-[2-[3-(2-aminoethyl)phenyl]ethoxy]propanoate
SMILESNCCc1cccc(CCOCCC(=O)OF)c1
InChIInChI=1S/C13H18FNO3/c14-18-13(16)6-9-17-8-5-12-3-1-2-11(10-12)4-7-15/h1-3,10H,4-9,15H2
InChIKeyPUHGXEOBIKNWCY-UHFFFAOYSA-N
XLogP1.56
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.56
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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Related Compounds

Ethyl 6-amino-5-phenylhexanoate
CID 14003418
1-Fluorobutyl 2-[4-(2-aminoethyl)phenyl]acetate
CID 69680928
Fluoro 3-[2-[3-[2-(3-methylbutylamino)ethyl]phenyl]ethoxy]propanoate
CID 142313680
1-Fluorobutyl 3-amino-2-(3-methylphenyl)propanoate
CID 146368543
[3-Amino-2-[3-(trifluoromethyl)phenyl]propyl] butanoate
CID 158384174
Ethyl 2-[5-(2-aminopropyl)-2-fluorophenyl]-2,2-difluoroacetate
CID 176727161
Benzeneethanamine, 3-(3-fluorotetrahydro-3-furanyl)-
CID 84722873
2-(4-Fluoro-3-methylphenyl)ethyl 3-aminopropanoate
CID 96373043
Methyl 2-(aminomethyl)-2-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propanoate
CID 106706861
Hexanoic acid, 6-amino-, 2-phenylethyl ester
CID 11231082
Methyl 2-[3-(2-aminopropyl)phenyl]acetate
CID 14517269
Methyl 2-[3-(2-aminoethyl)phenyl]acetate
CID 18403561

Frequently Asked Questions

What is the IUPAC name of fluoro 3-[2-[3-(2-aminoethyl)phenyl]ethoxy]propanoate?
The IUPAC name of fluoro 3-[2-[3-(2-aminoethyl)phenyl]ethoxy]propanoate (CID 142313511) is fluoro 3-[2-[3-(2-aminoethyl)phenyl]ethoxy]propanoate.
What is the SMILES notation for fluoro 3-[2-[3-(2-aminoethyl)phenyl]ethoxy]propanoate?
The canonical SMILES for fluoro 3-[2-[3-(2-aminoethyl)phenyl]ethoxy]propanoate is NCCc1cccc(CCOCCC(=O)OF)c1.
What is the InChIKey of fluoro 3-[2-[3-(2-aminoethyl)phenyl]ethoxy]propanoate?
The InChIKey is PUHGXEOBIKNWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c14-18-13(16)6-9-17-8-5-12-3-1-2-11(10-12)4-7-15/h1-3,10H,4-9,15H2.
What are the key properties of fluoro 3-[2-[3-(2-aminoethyl)phenyl]ethoxy]propanoate?
fluoro 3-[2-[3-(2-aminoethyl)phenyl]ethoxy]propanoate has a molecular weight of 255.29 g/mol, XLogP of 1.56, 8 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-aminoethyl)phenyl]ethoxy]propanoate is sourced from PubChem (CID 142313511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).