ethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethylamino]benzoate

C12H15F3N2O2S — CID 106432642

IUPACethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethylamino]benzoate
SMILESCCOC(=O)c1cc(N)ccc1NCCSC(F)(F)F
InChIInChI=1S/C12H15F3N2O2S/c1-2-19-11(18)9-7-8(16)3-4-10(9)17-5-6-20-12(13,14)15/h3-4,7,17H,2,5-6,16H2,1H3
InChIKeyVVRAACSWWHYJMP-UHFFFAOYSA-N
MW308.33 g/mol
LogP3.11
Rot. Bonds6

About ethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethylamino]benzoate

ethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethylamino]benzoate (PubChem CID 106432642) has the molecular formula C12H15F3N2O2S and a molecular weight of 308.33 g/mol. Its IUPAC name is ethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethylamino]benzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethylamino]benzoate
PubChem CID106432642
Molecular FormulaC12H15F3N2O2S
Molecular Weight308.33 g/mol
Exact Mass308.08
IUPAC Nameethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethylamino]benzoate
SMILESCCOC(=O)c1cc(N)ccc1NCCSC(F)(F)F
InChIInChI=1S/C12H15F3N2O2S/c1-2-19-11(18)9-7-8(16)3-4-10(9)17-5-6-20-12(13,14)15/h3-4,7,17H,2,5-6,16H2,1H3
InChIKeyVVRAACSWWHYJMP-UHFFFAOYSA-N
XLogP3.11
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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propyl 5-amino-2-(propylamino)benzoate
CID 100638070
ethyl 5-amino-2-[2-[ethyl(methyl)amino]ethylamino]benzoate
CID 62640727
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CID 106432611
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CID 62642562
ethyl 5-amino-2-(2-methylpentan-2-ylamino)benzoate
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ethyl 5-amino-2-[[2-(ethylamino)-2-oxoethyl]amino]benzoate
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propyl 5-amino-2-(ethylamino)benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethylamino]benzoate?
The IUPAC name of ethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethylamino]benzoate (CID 106432642) is ethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethylamino]benzoate.
What is the SMILES notation for ethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethylamino]benzoate?
The canonical SMILES for ethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethylamino]benzoate is CCOC(=O)c1cc(N)ccc1NCCSC(F)(F)F.
What is the InChIKey of ethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethylamino]benzoate?
The InChIKey is VVRAACSWWHYJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2S/c1-2-19-11(18)9-7-8(16)3-4-10(9)17-5-6-20-12(13,14)15/h3-4,7,17H,2,5-6,16H2,1H3.
What are the key properties of ethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethylamino]benzoate?
ethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethylamino]benzoate has a molecular weight of 308.33 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-[2-(trifluoromethylsulfanyl)ethylamino]benzoate is sourced from PubChem (CID 106432642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).