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

C12H17ClFNO2 — CID 126479427

IUPACethyl 3-[(2-fluorophenyl)methylamino]propanoate;hydrochloride
SMILESCCOC(=O)CCNCc1ccccc1F.Cl
InChIInChI=1S/C12H16FNO2.ClH/c1-2-16-12(15)7-8-14-9-10-5-3-4-6-11(10)13;/h3-6,14H,2,7-9H2,1H3;1H
InChIKeyFSPSYGKASMGCRF-UHFFFAOYSA-N
MW261.72 g/mol
LogP2.29
Rot. Bonds6

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

ethyl 3-[(2-fluorophenyl)methylamino]propanoate;hydrochloride (PubChem CID 126479427) has the molecular formula C12H17ClFNO2 and a molecular weight of 261.72 g/mol. Its IUPAC name is ethyl 3-[(2-fluorophenyl)methylamino]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[(2-fluorophenyl)methylamino]propanoate;hydrochloride
PubChem CID126479427
Molecular FormulaC12H17ClFNO2
Molecular Weight261.72 g/mol
Exact Mass261.09
IUPAC Nameethyl 3-[(2-fluorophenyl)methylamino]propanoate;hydrochloride
SMILESCCOC(=O)CCNCc1ccccc1F.Cl
InChIInChI=1S/C12H16FNO2.ClH/c1-2-16-12(15)7-8-14-9-10-5-3-4-6-11(10)13;/h3-6,14H,2,7-9H2,1H3;1H
InChIKeyFSPSYGKASMGCRF-UHFFFAOYSA-N
XLogP2.29
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.72
LogP ≤ 52.29
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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Related Compounds

ethyl 4-[(2,3-difluorophenyl)methylamino]butanoate
CID 60720227
3-[(2-fluorophenyl)methylamino]propanamide
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CID 64579101
ethyl 2-[(2-fluorophenyl)methylcarbamoylamino]acetate
CID 17174428
ethyl 3-[(2-fluorophenyl)methoxy]propanoate
CID 63931594
ethyl 3-[(2,5-dimethylphenyl)methylamino]propanoate
CID 23052926
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CID 114471961
ethyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111264730
ethyl 3-[(2-methylquinolin-4-yl)methylamino]propanoate
CID 79235448
ethyl 3-[(1-ethylindol-3-yl)methylamino]propanoate
CID 65067184
N-ethyl-N'-[(2-fluorophenyl)methyl]ethane-1,2-diamine
CID 83962888
ethyl 3-[(2-ethylbenzoyl)amino]propanoate
CID 70914012

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-fluorophenyl)methylamino]propanoate;hydrochloride?
The IUPAC name of ethyl 3-[(2-fluorophenyl)methylamino]propanoate;hydrochloride (CID 126479427) is ethyl 3-[(2-fluorophenyl)methylamino]propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-[(2-fluorophenyl)methylamino]propanoate;hydrochloride?
The canonical SMILES for ethyl 3-[(2-fluorophenyl)methylamino]propanoate;hydrochloride is CCOC(=O)CCNCc1ccccc1F.Cl.
What is the InChIKey of ethyl 3-[(2-fluorophenyl)methylamino]propanoate;hydrochloride?
The InChIKey is FSPSYGKASMGCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2.ClH/c1-2-16-12(15)7-8-14-9-10-5-3-4-6-11(10)13;/h3-6,14H,2,7-9H2,1H3;1H.
What are the key properties of ethyl 3-[(2-fluorophenyl)methylamino]propanoate;hydrochloride?
ethyl 3-[(2-fluorophenyl)methylamino]propanoate;hydrochloride has a molecular weight of 261.72 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-fluorophenyl)methylamino]propanoate;hydrochloride is sourced from PubChem (CID 126479427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).