methyl 2-(2-azidoethylamino)-2-[2-(trifluoromethyl)phenyl]acetate

C12H13F3N4O2 — CID 66189224

IUPACmethyl 2-(2-azidoethylamino)-2-[2-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)C(NCCN=[N+]=[N-])c1ccccc1C(F)(F)F
InChIInChI=1S/C12H13F3N4O2/c1-21-11(20)10(17-6-7-18-19-16)8-4-2-3-5-9(8)12(13,14)15/h2-5,10,17H,6-7H2,1H3
InChIKeyADERDSSTMXNVRA-UHFFFAOYSA-N
MW302.26 g/mol
LogP2.82
Rot. Bonds6

About methyl 2-(2-azidoethylamino)-2-[2-(trifluoromethyl)phenyl]acetate

methyl 2-(2-azidoethylamino)-2-[2-(trifluoromethyl)phenyl]acetate (PubChem CID 66189224) has the molecular formula C12H13F3N4O2 and a molecular weight of 302.26 g/mol. Its IUPAC name is methyl 2-(2-azidoethylamino)-2-[2-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-(2-azidoethylamino)-2-[2-(trifluoromethyl)phenyl]acetate
PubChem CID66189224
Molecular FormulaC12H13F3N4O2
Molecular Weight302.26 g/mol
Exact Mass302.10
IUPAC Namemethyl 2-(2-azidoethylamino)-2-[2-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)C(NCCN=[N+]=[N-])c1ccccc1C(F)(F)F
InChIInChI=1S/C12H13F3N4O2/c1-21-11(20)10(17-6-7-18-19-16)8-4-2-3-5-9(8)12(13,14)15/h2-5,10,17H,6-7H2,1H3
InChIKeyADERDSSTMXNVRA-UHFFFAOYSA-N
XLogP2.82
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 52.82
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

ethyl 2-(2-azidoethylamino)-2-(2-methylphenyl)acetate
CID 66190436
methyl (2R)-2-(3-methylbut-2-enoylamino)-2-[2-(trifluoromethyl)phenyl]acetate
CID 95140864
methyl 2-(2-azidoethylamino)-3-phenylpropanoate
CID 66190227
methyl 2-(3-azidopropylamino)-2-(4-fluoro-2-methylphenyl)acetate
CID 66189317
ethyl 2-(2-azidoethylamino)-2-(2,3-dichlorophenyl)acetate
CID 66190048
methyl 2-(3-azidopropylamino)-2-(4-fluorophenyl)acetate
CID 66190896
ethyl 2-(2-methylpropylamino)-2-[2-(trifluoromethyl)phenyl]acetate
CID 61001442
methyl 2-(2-azidoethylamino)-2-(3-bromothiophen-2-yl)acetate
CID 115380698
methyl 2-(2-azidoethylamino)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 66190809
methyl (2R)-2-(cyclobutanecarbonylamino)-2-[2-(trifluoromethyl)phenyl]acetate
CID 95140162
2-(3-azidopropylamino)-2-[2-(trifluoromethyl)phenyl]acetonitrile
CID 66190462
2-(3-azidopropylamino)-2-[2-(methoxymethyl)phenyl]acetamide
CID 66188947

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-azidoethylamino)-2-[2-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-(2-azidoethylamino)-2-[2-(trifluoromethyl)phenyl]acetate (CID 66189224) is methyl 2-(2-azidoethylamino)-2-[2-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-(2-azidoethylamino)-2-[2-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-(2-azidoethylamino)-2-[2-(trifluoromethyl)phenyl]acetate is COC(=O)C(NCCN=[N+]=[N-])c1ccccc1C(F)(F)F.
What is the InChIKey of methyl 2-(2-azidoethylamino)-2-[2-(trifluoromethyl)phenyl]acetate?
The InChIKey is ADERDSSTMXNVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O2/c1-21-11(20)10(17-6-7-18-19-16)8-4-2-3-5-9(8)12(13,14)15/h2-5,10,17H,6-7H2,1H3.
What are the key properties of methyl 2-(2-azidoethylamino)-2-[2-(trifluoromethyl)phenyl]acetate?
methyl 2-(2-azidoethylamino)-2-[2-(trifluoromethyl)phenyl]acetate has a molecular weight of 302.26 g/mol, XLogP of 2.82, 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-[2-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 66189224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).