methyl 2-[(3,4-difluorophenyl)methylamino]acetate;hydrochloride

C10H12ClF2NO2 — CID 50988574

IUPACmethyl 2-[(3,4-difluorophenyl)methylamino]acetate;hydrochloride
SMILESCOC(=O)CNCc1ccc(F)c(F)c1.Cl
InChIInChI=1S/C10H11F2NO2.ClH/c1-15-10(14)6-13-5-7-2-3-8(11)9(12)4-7;/h2-4,13H,5-6H2,1H3;1H
InChIKeyJDLZTTLMLODDIL-UHFFFAOYSA-N
MW251.66 g/mol
LogP1.65
Rot. Bonds4

About methyl 2-[(3,4-difluorophenyl)methylamino]acetate;hydrochloride

methyl 2-[(3,4-difluorophenyl)methylamino]acetate;hydrochloride (PubChem CID 50988574) has the molecular formula C10H12ClF2NO2 and a molecular weight of 251.66 g/mol. Its IUPAC name is methyl 2-[(3,4-difluorophenyl)methylamino]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[(3,4-difluorophenyl)methylamino]acetate;hydrochloride
PubChem CID50988574
Molecular FormulaC10H12ClF2NO2
Molecular Weight251.66 g/mol
Exact Mass251.05
IUPAC Namemethyl 2-[(3,4-difluorophenyl)methylamino]acetate;hydrochloride
SMILESCOC(=O)CNCc1ccc(F)c(F)c1.Cl
InChIInChI=1S/C10H11F2NO2.ClH/c1-15-10(14)6-13-5-7-2-3-8(11)9(12)4-7;/h2-4,13H,5-6H2,1H3;1H
InChIKeyJDLZTTLMLODDIL-UHFFFAOYSA-N
XLogP1.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.66
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,4-difluorophenyl)methylamino]acetate;hydrochloride?
The IUPAC name of methyl 2-[(3,4-difluorophenyl)methylamino]acetate;hydrochloride (CID 50988574) is methyl 2-[(3,4-difluorophenyl)methylamino]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[(3,4-difluorophenyl)methylamino]acetate;hydrochloride?
The canonical SMILES for methyl 2-[(3,4-difluorophenyl)methylamino]acetate;hydrochloride is COC(=O)CNCc1ccc(F)c(F)c1.Cl.
What is the InChIKey of methyl 2-[(3,4-difluorophenyl)methylamino]acetate;hydrochloride?
The InChIKey is JDLZTTLMLODDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO2.ClH/c1-15-10(14)6-13-5-7-2-3-8(11)9(12)4-7;/h2-4,13H,5-6H2,1H3;1H.
What are the key properties of methyl 2-[(3,4-difluorophenyl)methylamino]acetate;hydrochloride?
methyl 2-[(3,4-difluorophenyl)methylamino]acetate;hydrochloride has a molecular weight of 251.66 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,4-difluorophenyl)methylamino]acetate;hydrochloride is sourced from PubChem (CID 50988574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).