ethyl 4-(2-fluoroethylamino)butanoate

C8H16FNO2 — CID 80695531

IUPACethyl 4-(2-fluoroethylamino)butanoate
SMILESCCOC(=O)CCCNCCF
InChIInChI=1S/C8H16FNO2/c1-2-12-8(11)4-3-6-10-7-5-9/h10H,2-7H2,1H3
InChIKeySSNNDYBXTVWJPB-UHFFFAOYSA-N
MW177.22 g/mol
LogP0.89
Rot. Bonds7

About ethyl 4-(2-fluoroethylamino)butanoate

ethyl 4-(2-fluoroethylamino)butanoate (PubChem CID 80695531) has the molecular formula C8H16FNO2 and a molecular weight of 177.22 g/mol. Its IUPAC name is ethyl 4-(2-fluoroethylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(2-fluoroethylamino)butanoate
PubChem CID80695531
Molecular FormulaC8H16FNO2
Molecular Weight177.22 g/mol
Exact Mass177.12
IUPAC Nameethyl 4-(2-fluoroethylamino)butanoate
SMILESCCOC(=O)CCCNCCF
InChIInChI=1S/C8H16FNO2/c1-2-12-8(11)4-3-6-10-7-5-9/h10H,2-7H2,1H3
InChIKeySSNNDYBXTVWJPB-UHFFFAOYSA-N
XLogP0.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 50.89
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 4-(2-fluoroethylamino)butanoate?
The IUPAC name of ethyl 4-(2-fluoroethylamino)butanoate (CID 80695531) is ethyl 4-(2-fluoroethylamino)butanoate.
What is the SMILES notation for ethyl 4-(2-fluoroethylamino)butanoate?
The canonical SMILES for ethyl 4-(2-fluoroethylamino)butanoate is CCOC(=O)CCCNCCF.
What is the InChIKey of ethyl 4-(2-fluoroethylamino)butanoate?
The InChIKey is SSNNDYBXTVWJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16FNO2/c1-2-12-8(11)4-3-6-10-7-5-9/h10H,2-7H2,1H3.
What are the key properties of ethyl 4-(2-fluoroethylamino)butanoate?
ethyl 4-(2-fluoroethylamino)butanoate has a molecular weight of 177.22 g/mol, XLogP of 0.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-fluoroethylamino)butanoate is sourced from PubChem (CID 80695531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).