ethyl 4-amino-3-[methyl(3,3,3-trifluoropropyl)amino]benzoate

C13H17F3N2O2 — CID 82795723

IUPACethyl 4-amino-3-[methyl(3,3,3-trifluoropropyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N)c(N(C)CCC(F)(F)F)c1
InChIInChI=1S/C13H17F3N2O2/c1-3-20-12(19)9-4-5-10(17)11(8-9)18(2)7-6-13(14,15)16/h4-5,8H,3,6-7,17H2,1-2H3
InChIKeyMVEJUZQZTYZGKN-UHFFFAOYSA-N
MW290.29 g/mol
LogP2.83
Rot. Bonds5

About ethyl 4-amino-3-[methyl(3,3,3-trifluoropropyl)amino]benzoate

ethyl 4-amino-3-[methyl(3,3,3-trifluoropropyl)amino]benzoate (PubChem CID 82795723) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.29 g/mol. Its IUPAC name is ethyl 4-amino-3-[methyl(3,3,3-trifluoropropyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-[methyl(3,3,3-trifluoropropyl)amino]benzoate
PubChem CID82795723
Molecular FormulaC13H17F3N2O2
Molecular Weight290.29 g/mol
Exact Mass290.12
IUPAC Nameethyl 4-amino-3-[methyl(3,3,3-trifluoropropyl)amino]benzoate
SMILESCCOC(=O)c1ccc(N)c(N(C)CCC(F)(F)F)c1
InChIInChI=1S/C13H17F3N2O2/c1-3-20-12(19)9-4-5-10(17)11(8-9)18(2)7-6-13(14,15)16/h4-5,8H,3,6-7,17H2,1-2H3
InChIKeyMVEJUZQZTYZGKN-UHFFFAOYSA-N
XLogP2.83
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate
CID 112663470
ethyl 4-amino-3-[methyl(3-methylbutyl)amino]benzoate
CID 82785472
ethyl 4-amino-3-[cyclopropylmethyl(methyl)amino]benzoate
CID 82785823
ethyl 4-amino-3-[(1-chloro-1-sulfanylethyl)-methylamino]benzoate
CID 148571912
ethyl 4-amino-3-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate
CID 82785674
ethyl 4-amino-3-[(2-hydroxy-3-methoxypropyl)-methylamino]benzoate
CID 82785489
3-amino-N-ethyl-4-[methyl(3,3,3-trifluoropropyl)amino]benzamide
CID 82999560
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
ethyl 4-amino-3-[2-hydroxyethyl(pentan-3-yl)amino]benzoate
CID 82777016
4-amino-N,N-dimethyl-3-[methyl(2,2,2-trifluoroethyl)amino]benzamide
CID 63361146
methyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate
CID 112663478
methyl 4-amino-3-[3-methoxypropyl(methyl)amino]benzoate
CID 82795630

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-[methyl(3,3,3-trifluoropropyl)amino]benzoate?
The IUPAC name of ethyl 4-amino-3-[methyl(3,3,3-trifluoropropyl)amino]benzoate (CID 82795723) is ethyl 4-amino-3-[methyl(3,3,3-trifluoropropyl)amino]benzoate.
What is the SMILES notation for ethyl 4-amino-3-[methyl(3,3,3-trifluoropropyl)amino]benzoate?
The canonical SMILES for ethyl 4-amino-3-[methyl(3,3,3-trifluoropropyl)amino]benzoate is CCOC(=O)c1ccc(N)c(N(C)CCC(F)(F)F)c1.
What is the InChIKey of ethyl 4-amino-3-[methyl(3,3,3-trifluoropropyl)amino]benzoate?
The InChIKey is MVEJUZQZTYZGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-3-20-12(19)9-4-5-10(17)11(8-9)18(2)7-6-13(14,15)16/h4-5,8H,3,6-7,17H2,1-2H3.
What are the key properties of ethyl 4-amino-3-[methyl(3,3,3-trifluoropropyl)amino]benzoate?
ethyl 4-amino-3-[methyl(3,3,3-trifluoropropyl)amino]benzoate has a molecular weight of 290.29 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-[methyl(3,3,3-trifluoropropyl)amino]benzoate is sourced from PubChem (CID 82795723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).