ethyl 3-(benzylamino)-3-(4-fluorophenyl)propanoate

C18H20FNO2 — CID 23067220

IUPACethyl 3-(benzylamino)-3-(4-fluorophenyl)propanoate
SMILESCCOC(=O)CC(NCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C18H20FNO2/c1-2-22-18(21)12-17(15-8-10-16(19)11-9-15)20-13-14-6-4-3-5-7-14/h3-11,17,20H,2,12-13H2,1H3
InChIKeyWVUAYKBORDVBND-UHFFFAOYSA-N
MW301.36 g/mol
LogP3.61
Rot. Bonds7

About ethyl 3-(benzylamino)-3-(4-fluorophenyl)propanoate

ethyl 3-(benzylamino)-3-(4-fluorophenyl)propanoate (PubChem CID 23067220) has the molecular formula C18H20FNO2 and a molecular weight of 301.36 g/mol. Its IUPAC name is ethyl 3-(benzylamino)-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(benzylamino)-3-(4-fluorophenyl)propanoate
PubChem CID23067220
Molecular FormulaC18H20FNO2
Molecular Weight301.36 g/mol
Exact Mass301.15
IUPAC Nameethyl 3-(benzylamino)-3-(4-fluorophenyl)propanoate
SMILESCCOC(=O)CC(NCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C18H20FNO2/c1-2-22-18(21)12-17(15-8-10-16(19)11-9-15)20-13-14-6-4-3-5-7-14/h3-11,17,20H,2,12-13H2,1H3
InChIKeyWVUAYKBORDVBND-UHFFFAOYSA-N
XLogP3.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzylamino)-3-(4-fluorophenyl)propanoate?
The IUPAC name of ethyl 3-(benzylamino)-3-(4-fluorophenyl)propanoate (CID 23067220) is ethyl 3-(benzylamino)-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for ethyl 3-(benzylamino)-3-(4-fluorophenyl)propanoate?
The canonical SMILES for ethyl 3-(benzylamino)-3-(4-fluorophenyl)propanoate is CCOC(=O)CC(NCc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-(benzylamino)-3-(4-fluorophenyl)propanoate?
The InChIKey is WVUAYKBORDVBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO2/c1-2-22-18(21)12-17(15-8-10-16(19)11-9-15)20-13-14-6-4-3-5-7-14/h3-11,17,20H,2,12-13H2,1H3.
What are the key properties of ethyl 3-(benzylamino)-3-(4-fluorophenyl)propanoate?
ethyl 3-(benzylamino)-3-(4-fluorophenyl)propanoate has a molecular weight of 301.36 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzylamino)-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 23067220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).