methyl 2-(3-azidopropylamino)-2-(4-chloro-3-fluorophenyl)acetate

C12H14ClFN4O2 — CID 66190499

IUPACmethyl 2-(3-azidopropylamino)-2-(4-chloro-3-fluorophenyl)acetate
SMILESCOC(=O)C(NCCCN=[N+]=[N-])c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H14ClFN4O2/c1-20-12(19)11(16-5-2-6-17-18-15)8-3-4-9(13)10(14)7-8/h3-4,7,11,16H,2,5-6H2,1H3
InChIKeyZOFJAPVRCIMPHO-UHFFFAOYSA-N
MW300.72 g/mol
LogP2.98
Rot. Bonds7

About methyl 2-(3-azidopropylamino)-2-(4-chloro-3-fluorophenyl)acetate

methyl 2-(3-azidopropylamino)-2-(4-chloro-3-fluorophenyl)acetate (PubChem CID 66190499) has the molecular formula C12H14ClFN4O2 and a molecular weight of 300.72 g/mol. Its IUPAC name is methyl 2-(3-azidopropylamino)-2-(4-chloro-3-fluorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-azidopropylamino)-2-(4-chloro-3-fluorophenyl)acetate
PubChem CID66190499
Molecular FormulaC12H14ClFN4O2
Molecular Weight300.72 g/mol
Exact Mass300.08
IUPAC Namemethyl 2-(3-azidopropylamino)-2-(4-chloro-3-fluorophenyl)acetate
SMILESCOC(=O)C(NCCCN=[N+]=[N-])c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H14ClFN4O2/c1-20-12(19)11(16-5-2-6-17-18-15)8-3-4-9(13)10(14)7-8/h3-4,7,11,16H,2,5-6H2,1H3
InChIKeyZOFJAPVRCIMPHO-UHFFFAOYSA-N
XLogP2.98
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.72
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3-azidopropylamino)-2-(4-fluorophenyl)acetate
CID 66190896
ethyl 2-(3-azidopropylamino)-2-(3,4-dichlorophenyl)acetate
CID 66190326
methyl 2-(3-azidopropylamino)-2-(4-bromo-3-methylphenyl)acetate
CID 66478796
methyl 2-(3-azidopropylamino)-2-(4-methoxyphenyl)acetate
CID 66189115
methyl 2-(4-chloro-3-fluorophenyl)-2-(2-methoxyethylamino)acetate
CID 62540494
methyl 2-(3-azidopropylamino)-2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 66190506
methyl 2-(3-azidopropylamino)-2-(4-fluoro-2-methylphenyl)acetate
CID 66189317
methyl 2-(2-azidoethylamino)-2-(3,5-difluorophenyl)acetate
CID 106528993
2-(3-azidopropylamino)-2-(3-hydroxy-4-methoxyphenyl)acetamide
CID 66167007
2-(2-azidoethylamino)-2-(3,4-dichlorophenyl)acetamide
CID 66189867
methyl 2-(2-azidoethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 66190809
2-(2-azidoethylamino)-2-(3-chloro-4-fluorophenyl)acetic acid
CID 81144933

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-azidopropylamino)-2-(4-chloro-3-fluorophenyl)acetate?
The IUPAC name of methyl 2-(3-azidopropylamino)-2-(4-chloro-3-fluorophenyl)acetate (CID 66190499) is methyl 2-(3-azidopropylamino)-2-(4-chloro-3-fluorophenyl)acetate.
What is the SMILES notation for methyl 2-(3-azidopropylamino)-2-(4-chloro-3-fluorophenyl)acetate?
The canonical SMILES for methyl 2-(3-azidopropylamino)-2-(4-chloro-3-fluorophenyl)acetate is COC(=O)C(NCCCN=[N+]=[N-])c1ccc(Cl)c(F)c1.
What is the InChIKey of methyl 2-(3-azidopropylamino)-2-(4-chloro-3-fluorophenyl)acetate?
The InChIKey is ZOFJAPVRCIMPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN4O2/c1-20-12(19)11(16-5-2-6-17-18-15)8-3-4-9(13)10(14)7-8/h3-4,7,11,16H,2,5-6H2,1H3.
What are the key properties of methyl 2-(3-azidopropylamino)-2-(4-chloro-3-fluorophenyl)acetate?
methyl 2-(3-azidopropylamino)-2-(4-chloro-3-fluorophenyl)acetate has a molecular weight of 300.72 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-azidopropylamino)-2-(4-chloro-3-fluorophenyl)acetate is sourced from PubChem (CID 66190499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).