methyl 3-[(2,3-difluorophenyl)methylamino]propanoate;hydrochloride

C11H14ClF2NO2 — CID 170916688

IUPACmethyl 3-[(2,3-difluorophenyl)methylamino]propanoate;hydrochloride
SMILESCOC(=O)CCNCc1cccc(F)c1F.Cl
InChIInChI=1S/C11H13F2NO2.ClH/c1-16-10(15)5-6-14-7-8-3-2-4-9(12)11(8)13;/h2-4,14H,5-7H2,1H3;1H
InChIKeyRKSSVLYWITYPMY-UHFFFAOYSA-N
MW265.69 g/mol
LogP2.04
Rot. Bonds5

About methyl 3-[(2,3-difluorophenyl)methylamino]propanoate;hydrochloride

methyl 3-[(2,3-difluorophenyl)methylamino]propanoate;hydrochloride (PubChem CID 170916688) has the molecular formula C11H14ClF2NO2 and a molecular weight of 265.69 g/mol. Its IUPAC name is methyl 3-[(2,3-difluorophenyl)methylamino]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[(2,3-difluorophenyl)methylamino]propanoate;hydrochloride
PubChem CID170916688
Molecular FormulaC11H14ClF2NO2
Molecular Weight265.69 g/mol
Exact Mass265.07
IUPAC Namemethyl 3-[(2,3-difluorophenyl)methylamino]propanoate;hydrochloride
SMILESCOC(=O)CCNCc1cccc(F)c1F.Cl
InChIInChI=1S/C11H13F2NO2.ClH/c1-16-10(15)5-6-14-7-8-3-2-4-9(12)11(8)13;/h2-4,14H,5-7H2,1H3;1H
InChIKeyRKSSVLYWITYPMY-UHFFFAOYSA-N
XLogP2.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.69
LogP ≤ 52.04
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 methyl 3-[(2,3-difluorophenyl)methylamino]propanoate;hydrochloride?
The IUPAC name of methyl 3-[(2,3-difluorophenyl)methylamino]propanoate;hydrochloride (CID 170916688) is methyl 3-[(2,3-difluorophenyl)methylamino]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[(2,3-difluorophenyl)methylamino]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[(2,3-difluorophenyl)methylamino]propanoate;hydrochloride is COC(=O)CCNCc1cccc(F)c1F.Cl.
What is the InChIKey of methyl 3-[(2,3-difluorophenyl)methylamino]propanoate;hydrochloride?
The InChIKey is RKSSVLYWITYPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2.ClH/c1-16-10(15)5-6-14-7-8-3-2-4-9(12)11(8)13;/h2-4,14H,5-7H2,1H3;1H.
What are the key properties of methyl 3-[(2,3-difluorophenyl)methylamino]propanoate;hydrochloride?
methyl 3-[(2,3-difluorophenyl)methylamino]propanoate;hydrochloride has a molecular weight of 265.69 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,3-difluorophenyl)methylamino]propanoate;hydrochloride is sourced from PubChem (CID 170916688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).