methyl 2-[(3-chloro-2-fluorophenyl)methyl-(cyanomethyl)amino]acetate

C12H12ClFN2O2 — CID 91659951

IUPACmethyl 2-[(3-chloro-2-fluorophenyl)methyl-(cyanomethyl)amino]acetate
SMILESCOC(=O)CN(CC#N)Cc1cccc(Cl)c1F
InChIInChI=1S/C12H12ClFN2O2/c1-18-11(17)8-16(6-5-15)7-9-3-2-4-10(13)12(9)14/h2-4H,6-8H2,1H3
InChIKeyFNZZLPAJFQPFBL-UHFFFAOYSA-N
MW270.69 g/mol
LogP1.98
Rot. Bonds5

About methyl 2-[(3-chloro-2-fluorophenyl)methyl-(cyanomethyl)amino]acetate

methyl 2-[(3-chloro-2-fluorophenyl)methyl-(cyanomethyl)amino]acetate (PubChem CID 91659951) has the molecular formula C12H12ClFN2O2 and a molecular weight of 270.69 g/mol. Its IUPAC name is methyl 2-[(3-chloro-2-fluorophenyl)methyl-(cyanomethyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-chloro-2-fluorophenyl)methyl-(cyanomethyl)amino]acetate
PubChem CID91659951
Molecular FormulaC12H12ClFN2O2
Molecular Weight270.69 g/mol
Exact Mass270.06
IUPAC Namemethyl 2-[(3-chloro-2-fluorophenyl)methyl-(cyanomethyl)amino]acetate
SMILESCOC(=O)CN(CC#N)Cc1cccc(Cl)c1F
InChIInChI=1S/C12H12ClFN2O2/c1-18-11(17)8-16(6-5-15)7-9-3-2-4-10(13)12(9)14/h2-4H,6-8H2,1H3
InChIKeyFNZZLPAJFQPFBL-UHFFFAOYSA-N
XLogP1.98
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.69
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chloro-2-fluorophenyl)methyl-(cyanomethyl)amino]acetate?
The IUPAC name of methyl 2-[(3-chloro-2-fluorophenyl)methyl-(cyanomethyl)amino]acetate (CID 91659951) is methyl 2-[(3-chloro-2-fluorophenyl)methyl-(cyanomethyl)amino]acetate.
What is the SMILES notation for methyl 2-[(3-chloro-2-fluorophenyl)methyl-(cyanomethyl)amino]acetate?
The canonical SMILES for methyl 2-[(3-chloro-2-fluorophenyl)methyl-(cyanomethyl)amino]acetate is COC(=O)CN(CC#N)Cc1cccc(Cl)c1F.
What is the InChIKey of methyl 2-[(3-chloro-2-fluorophenyl)methyl-(cyanomethyl)amino]acetate?
The InChIKey is FNZZLPAJFQPFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O2/c1-18-11(17)8-16(6-5-15)7-9-3-2-4-10(13)12(9)14/h2-4H,6-8H2,1H3.
What are the key properties of methyl 2-[(3-chloro-2-fluorophenyl)methyl-(cyanomethyl)amino]acetate?
methyl 2-[(3-chloro-2-fluorophenyl)methyl-(cyanomethyl)amino]acetate has a molecular weight of 270.69 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chloro-2-fluorophenyl)methyl-(cyanomethyl)amino]acetate is sourced from PubChem (CID 91659951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).