methyl 2-amino-5-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate

C12H15F3N2O3 — CID 63832853

IUPACmethyl 2-amino-5-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate
SMILESCOC(=O)c1cc(NCCOCC(F)(F)F)ccc1N
InChIInChI=1S/C12H15F3N2O3/c1-19-11(18)9-6-8(2-3-10(9)16)17-4-5-20-7-12(13,14)15/h2-3,6,17H,4-5,7,16H2,1H3
InChIKeyFPFWQQZNAYMTRZ-UHFFFAOYSA-N
MW292.26 g/mol
LogP2.05
Rot. Bonds6

About methyl 2-amino-5-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate

methyl 2-amino-5-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate (PubChem CID 63832853) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is methyl 2-amino-5-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate
PubChem CID63832853
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Namemethyl 2-amino-5-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate
SMILESCOC(=O)c1cc(NCCOCC(F)(F)F)ccc1N
InChIInChI=1S/C12H15F3N2O3/c1-19-11(18)9-6-8(2-3-10(9)16)17-4-5-20-7-12(13,14)15/h2-3,6,17H,4-5,7,16H2,1H3
InChIKeyFPFWQQZNAYMTRZ-UHFFFAOYSA-N
XLogP2.05
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 52.05
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

methyl 5-(2-acetamidoethylamino)-2-aminobenzoate
CID 61306597
methyl 2-amino-5-(4-methylpentylamino)benzoate
CID 63002592
ethyl 4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate
CID 82777038
methyl 2-amino-5-[3-[methyl(propan-2-yl)amino]propylamino]benzoate
CID 106039570
2-amino-5-[2-(2-amino-2-oxoethoxy)ethylamino]benzamide
CID 106240860
2-amino-5-[3-(2-methoxyethoxy)propylamino]benzamide
CID 114098605
2-(4-amino-3-methylanilino)ethyl carbamate
CID 83201975
4-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 54962007
methyl 2-amino-5-[(2,4-difluorophenyl)methylamino]benzoate
CID 62227778
5-methyl-3-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,3-diamine
CID 112647815
4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 61492510
4-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 61492242

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate?
The IUPAC name of methyl 2-amino-5-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate (CID 63832853) is methyl 2-amino-5-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate.
What is the SMILES notation for methyl 2-amino-5-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate?
The canonical SMILES for methyl 2-amino-5-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate is COC(=O)c1cc(NCCOCC(F)(F)F)ccc1N.
What is the InChIKey of methyl 2-amino-5-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate?
The InChIKey is FPFWQQZNAYMTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c1-19-11(18)9-6-8(2-3-10(9)16)17-4-5-20-7-12(13,14)15/h2-3,6,17H,4-5,7,16H2,1H3.
What are the key properties of methyl 2-amino-5-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate?
methyl 2-amino-5-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate has a molecular weight of 292.26 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoate is sourced from PubChem (CID 63832853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).