ethyl 3-[(4-fluorophenyl)methylamino]propanoate

C12H16FNO2 — CID 4164981

IUPACethyl 3-[(4-fluorophenyl)methylamino]propanoate
SMILESCCOC(=O)CCNCc1ccc(F)cc1
InChIInChI=1S/C12H16FNO2/c1-2-16-12(15)7-8-14-9-10-3-5-11(13)6-4-10/h3-6,14H,2,7-9H2,1H3
InChIKeyNRDBQLCGASIDOB-UHFFFAOYSA-N
MW225.26 g/mol
LogP1.87
Rot. Bonds6

About ethyl 3-[(4-fluorophenyl)methylamino]propanoate

ethyl 3-[(4-fluorophenyl)methylamino]propanoate (PubChem CID 4164981) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is ethyl 3-[(4-fluorophenyl)methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4-fluorophenyl)methylamino]propanoate
PubChem CID4164981
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Nameethyl 3-[(4-fluorophenyl)methylamino]propanoate
SMILESCCOC(=O)CCNCc1ccc(F)cc1
InChIInChI=1S/C12H16FNO2/c1-2-16-12(15)7-8-14-9-10-3-5-11(13)6-4-10/h3-6,14H,2,7-9H2,1H3
InChIKeyNRDBQLCGASIDOB-UHFFFAOYSA-N
XLogP1.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 51.87
H-Bond Donors ≤ 51
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 ethyl 3-[(4-fluorophenyl)methylamino]propanoate?
The IUPAC name of ethyl 3-[(4-fluorophenyl)methylamino]propanoate (CID 4164981) is ethyl 3-[(4-fluorophenyl)methylamino]propanoate.
What is the SMILES notation for ethyl 3-[(4-fluorophenyl)methylamino]propanoate?
The canonical SMILES for ethyl 3-[(4-fluorophenyl)methylamino]propanoate is CCOC(=O)CCNCc1ccc(F)cc1.
What is the InChIKey of ethyl 3-[(4-fluorophenyl)methylamino]propanoate?
The InChIKey is NRDBQLCGASIDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-2-16-12(15)7-8-14-9-10-3-5-11(13)6-4-10/h3-6,14H,2,7-9H2,1H3.
What are the key properties of ethyl 3-[(4-fluorophenyl)methylamino]propanoate?
ethyl 3-[(4-fluorophenyl)methylamino]propanoate has a molecular weight of 225.26 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-fluorophenyl)methylamino]propanoate is sourced from PubChem (CID 4164981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).