methyl 2-(2-azidoethylamino)-2-(3,5-difluorophenyl)acetate

C11H12F2N4O2 — CID 106528993

IUPACmethyl 2-(2-azidoethylamino)-2-(3,5-difluorophenyl)acetate
SMILESCOC(=O)C(NCCN=[N+]=[N-])c1cc(F)cc(F)c1
InChIInChI=1S/C11H12F2N4O2/c1-19-11(18)10(15-2-3-16-17-14)7-4-8(12)6-9(13)5-7/h4-6,10,15H,2-3H2,1H3
InChIKeyMWESCYCLCDDHPI-UHFFFAOYSA-N
MW270.24 g/mol
LogP2.08
Rot. Bonds6

About methyl 2-(2-azidoethylamino)-2-(3,5-difluorophenyl)acetate

methyl 2-(2-azidoethylamino)-2-(3,5-difluorophenyl)acetate (PubChem CID 106528993) has the molecular formula C11H12F2N4O2 and a molecular weight of 270.24 g/mol. Its IUPAC name is methyl 2-(2-azidoethylamino)-2-(3,5-difluorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-azidoethylamino)-2-(3,5-difluorophenyl)acetate
PubChem CID106528993
Molecular FormulaC11H12F2N4O2
Molecular Weight270.24 g/mol
Exact Mass270.09
IUPAC Namemethyl 2-(2-azidoethylamino)-2-(3,5-difluorophenyl)acetate
SMILESCOC(=O)C(NCCN=[N+]=[N-])c1cc(F)cc(F)c1
InChIInChI=1S/C11H12F2N4O2/c1-19-11(18)10(15-2-3-16-17-14)7-4-8(12)6-9(13)5-7/h4-6,10,15H,2-3H2,1H3
InChIKeyMWESCYCLCDDHPI-UHFFFAOYSA-N
XLogP2.08
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 52.08
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
methyl 2-(2-azidoethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 66190809
methyl 2-(3-azidopropylamino)-2-(4-bromo-3-methylphenyl)acetate
CID 66478796
methyl 2-(3-azidopropylamino)-2-(4-chloro-3-fluorophenyl)acetate
CID 66190499
methyl 2-(3-azidopropylamino)-2-(4-methoxyphenyl)acetate
CID 66189115
methyl 2-(2-azidoethylamino)-2-[2-(trifluoromethyl)phenyl]acetate
CID 66189224
2-(2-azidoethylamino)-2-(3-fluorophenyl)acetic acid
CID 66190399
methyl 2-(3-azidopropylamino)-2-(4-fluoro-2-methylphenyl)acetate
CID 66189317
ethyl 2-(2-azidoethylamino)-2-(4-propan-2-ylphenyl)acetate
CID 66190428
methyl 2-(2-azidoethylamino)-2-(3-bromothiophen-2-yl)acetate
CID 115380698
2-(3-azidopropylamino)-2-(3-chloro-5-fluorophenyl)acetic acid
CID 114453718
methyl 2-(2-azidoethylamino)-4,4-dimethylpentanoate
CID 66191015

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-azidoethylamino)-2-(3,5-difluorophenyl)acetate?
The IUPAC name of methyl 2-(2-azidoethylamino)-2-(3,5-difluorophenyl)acetate (CID 106528993) is methyl 2-(2-azidoethylamino)-2-(3,5-difluorophenyl)acetate.
What is the SMILES notation for methyl 2-(2-azidoethylamino)-2-(3,5-difluorophenyl)acetate?
The canonical SMILES for methyl 2-(2-azidoethylamino)-2-(3,5-difluorophenyl)acetate is COC(=O)C(NCCN=[N+]=[N-])c1cc(F)cc(F)c1.
What is the InChIKey of methyl 2-(2-azidoethylamino)-2-(3,5-difluorophenyl)acetate?
The InChIKey is MWESCYCLCDDHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N4O2/c1-19-11(18)10(15-2-3-16-17-14)7-4-8(12)6-9(13)5-7/h4-6,10,15H,2-3H2,1H3.
What are the key properties of methyl 2-(2-azidoethylamino)-2-(3,5-difluorophenyl)acetate?
methyl 2-(2-azidoethylamino)-2-(3,5-difluorophenyl)acetate has a molecular weight of 270.24 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-azidoethylamino)-2-(3,5-difluorophenyl)acetate is sourced from PubChem (CID 106528993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).