ethyl 3-[4-(2-aminoethoxy)-3-fluorophenyl]propanoate;hydrochloride

C13H19ClFNO3 — CID 164576661

IUPACethyl 3-[4-(2-aminoethoxy)-3-fluorophenyl]propanoate;hydrochloride
SMILESCCOC(=O)CCc1ccc(OCCN)c(F)c1.Cl
InChIInChI=1S/C13H18FNO3.ClH/c1-2-17-13(16)6-4-10-3-5-12(11(14)9-10)18-8-7-15;/h3,5,9H,2,4,6-8,15H2,1H3;1H
InChIKeyXFANGNSUMHMBRR-UHFFFAOYSA-N
MW291.75 g/mol
LogP2.08
Rot. Bonds7

About ethyl 3-[4-(2-aminoethoxy)-3-fluorophenyl]propanoate;hydrochloride

ethyl 3-[4-(2-aminoethoxy)-3-fluorophenyl]propanoate;hydrochloride (PubChem CID 164576661) has the molecular formula C13H19ClFNO3 and a molecular weight of 291.75 g/mol. Its IUPAC name is ethyl 3-[4-(2-aminoethoxy)-3-fluorophenyl]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[4-(2-aminoethoxy)-3-fluorophenyl]propanoate;hydrochloride
PubChem CID164576661
Molecular FormulaC13H19ClFNO3
Molecular Weight291.75 g/mol
Exact Mass291.10
IUPAC Nameethyl 3-[4-(2-aminoethoxy)-3-fluorophenyl]propanoate;hydrochloride
SMILESCCOC(=O)CCc1ccc(OCCN)c(F)c1.Cl
InChIInChI=1S/C13H18FNO3.ClH/c1-2-17-13(16)6-4-10-3-5-12(11(14)9-10)18-8-7-15;/h3,5,9H,2,4,6-8,15H2,1H3;1H
InChIKeyXFANGNSUMHMBRR-UHFFFAOYSA-N
XLogP2.08
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.75
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl 3-[4-hydroxy-3-(3-methoxypropoxy)phenyl]propanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(2-aminoethoxy)-3-fluorophenyl]propanoate;hydrochloride?
The IUPAC name of ethyl 3-[4-(2-aminoethoxy)-3-fluorophenyl]propanoate;hydrochloride (CID 164576661) is ethyl 3-[4-(2-aminoethoxy)-3-fluorophenyl]propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-[4-(2-aminoethoxy)-3-fluorophenyl]propanoate;hydrochloride?
The canonical SMILES for ethyl 3-[4-(2-aminoethoxy)-3-fluorophenyl]propanoate;hydrochloride is CCOC(=O)CCc1ccc(OCCN)c(F)c1.Cl.
What is the InChIKey of ethyl 3-[4-(2-aminoethoxy)-3-fluorophenyl]propanoate;hydrochloride?
The InChIKey is XFANGNSUMHMBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3.ClH/c1-2-17-13(16)6-4-10-3-5-12(11(14)9-10)18-8-7-15;/h3,5,9H,2,4,6-8,15H2,1H3;1H.
What are the key properties of ethyl 3-[4-(2-aminoethoxy)-3-fluorophenyl]propanoate;hydrochloride?
ethyl 3-[4-(2-aminoethoxy)-3-fluorophenyl]propanoate;hydrochloride has a molecular weight of 291.75 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(2-aminoethoxy)-3-fluorophenyl]propanoate;hydrochloride is sourced from PubChem (CID 164576661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).