ethyl 4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate

C13H17F3N2O3 — CID 82777038

IUPACethyl 4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate
SMILESCCOC(=O)c1ccc(N)c(NCCOCC(F)(F)F)c1
InChIInChI=1S/C13H17F3N2O3/c1-2-21-12(19)9-3-4-10(17)11(7-9)18-5-6-20-8-13(14,15)16/h3-4,7,18H,2,5-6,8,17H2,1H3
InChIKeyDEPOHEIMBMJQSB-UHFFFAOYSA-N
MW306.28 g/mol
LogP2.44
Rot. Bonds7

About ethyl 4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate

ethyl 4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate (PubChem CID 82777038) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is ethyl 4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate
PubChem CID82777038
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Nameethyl 4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate
SMILESCCOC(=O)c1ccc(N)c(NCCOCC(F)(F)F)c1
InChIInChI=1S/C13H17F3N2O3/c1-2-21-12(19)9-3-4-10(17)11(7-9)18-5-6-20-8-13(14,15)16/h3-4,7,18H,2,5-6,8,17H2,1H3
InChIKeyDEPOHEIMBMJQSB-UHFFFAOYSA-N
XLogP2.44
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 52.44
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

ethyl 4-amino-3-[2-(2-amino-2-oxoethoxy)ethylamino]benzoate
CID 106240841
ethyl 3-amino-4-(2-ethoxyethylamino)benzoate
CID 61313836
ethyl 4-amino-3-[(5-amino-5-oxopentyl)amino]benzoate
CID 106240801
3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid
CID 63828854
ethyl 4-amino-3-(methylamino)benzoate
CID 67332734
ethyl 4-amino-3-(2-methylpropylamino)benzoate
CID 82791348
4-amino-3-(2-ethoxyethylamino)-N-ethylbenzamide
CID 55190007
ethyl 3-amino-4-(5,5,5-trifluoropentylamino)benzoate
CID 115521859
methyl 2-amino-5-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate
CID 63832853
ethyl 4-amino-3-[(4-methylphenyl)methylamino]benzoate
CID 82778563
ethyl 4-amino-3-(2-methoxypropylamino)benzoate
CID 102700277
ethyl 4-amino-3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzoate
CID 106407389

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate?
The IUPAC name of ethyl 4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate (CID 82777038) is ethyl 4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate.
What is the SMILES notation for ethyl 4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate?
The canonical SMILES for ethyl 4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate is CCOC(=O)c1ccc(N)c(NCCOCC(F)(F)F)c1.
What is the InChIKey of ethyl 4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate?
The InChIKey is DEPOHEIMBMJQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c1-2-21-12(19)9-3-4-10(17)11(7-9)18-5-6-20-8-13(14,15)16/h3-4,7,18H,2,5-6,8,17H2,1H3.
What are the key properties of ethyl 4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate?
ethyl 4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate has a molecular weight of 306.28 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate is sourced from PubChem (CID 82777038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).