ethyl 2-[4-bromo-N-propyl-2-(trifluoromethyl)anilino]acetate

C14H17BrF3NO2 — CID 65483634

IUPACethyl 2-[4-bromo-N-propyl-2-(trifluoromethyl)anilino]acetate
SMILESCCCN(CC(=O)OCC)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H17BrF3NO2/c1-3-7-19(9-13(20)21-4-2)12-6-5-10(15)8-11(12)14(16,17)18/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyHQKQYTDDBYWIQF-UHFFFAOYSA-N
MW368.19 g/mol
LogP4.25
Rot. Bonds6

About ethyl 2-[4-bromo-N-propyl-2-(trifluoromethyl)anilino]acetate

ethyl 2-[4-bromo-N-propyl-2-(trifluoromethyl)anilino]acetate (PubChem CID 65483634) has the molecular formula C14H17BrF3NO2 and a molecular weight of 368.19 g/mol. Its IUPAC name is ethyl 2-[4-bromo-N-propyl-2-(trifluoromethyl)anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-bromo-N-propyl-2-(trifluoromethyl)anilino]acetate
PubChem CID65483634
Molecular FormulaC14H17BrF3NO2
Molecular Weight368.19 g/mol
Exact Mass367.04
IUPAC Nameethyl 2-[4-bromo-N-propyl-2-(trifluoromethyl)anilino]acetate
SMILESCCCN(CC(=O)OCC)c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C14H17BrF3NO2/c1-3-7-19(9-13(20)21-4-2)12-6-5-10(15)8-11(12)14(16,17)18/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyHQKQYTDDBYWIQF-UHFFFAOYSA-N
XLogP4.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.19
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[4-bromo-N-propyl-2-(trifluoromethyl)anilino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(4-bromo-2-nitro-N-propylanilino)acetate
CID 62006269
2-[4-bromo-N-ethyl-2-(trifluoromethyl)anilino]ethanol
CID 65483629
ethane;ethyl 2-[4-bromo-2-(trifluoromethyl)phenoxy]acetate
CID 154670957
ethyl 2-[4-bromo-2-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117108846
ethyl 2-[5-bromo-2-(dimethylamino)phenyl]-2,2-difluoroacetate
CID 102258948
ethyl 3-[4-bromo-2-(trifluoromethyl)anilino]propanoate
CID 60792217
ethyl 2-(2-carbamothioyl-4-methyl-N-propylanilino)acetate
CID 107928791
2-[4-cyano-N-propyl-2-(trifluoromethyl)anilino]acetic acid
CID 122051561
ethyl 2-(4-bromo-N-ethyl-2-nitroanilino)acetate
CID 62005700
ethyl 2-(4-methyl-2-nitro-N-propylanilino)acetate
CID 62006841
ethyl 2-[propyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]acetate
CID 64584141
ethyl 2-[4-bromo-2-(trifluoromethyl)anilino]pentanoate
CID 83035937

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-bromo-N-propyl-2-(trifluoromethyl)anilino]acetate?
The IUPAC name of ethyl 2-[4-bromo-N-propyl-2-(trifluoromethyl)anilino]acetate (CID 65483634) is ethyl 2-[4-bromo-N-propyl-2-(trifluoromethyl)anilino]acetate.
What is the SMILES notation for ethyl 2-[4-bromo-N-propyl-2-(trifluoromethyl)anilino]acetate?
The canonical SMILES for ethyl 2-[4-bromo-N-propyl-2-(trifluoromethyl)anilino]acetate is CCCN(CC(=O)OCC)c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of ethyl 2-[4-bromo-N-propyl-2-(trifluoromethyl)anilino]acetate?
The InChIKey is HQKQYTDDBYWIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3NO2/c1-3-7-19(9-13(20)21-4-2)12-6-5-10(15)8-11(12)14(16,17)18/h5-6,8H,3-4,7,9H2,1-2H3.
What are the key properties of ethyl 2-[4-bromo-N-propyl-2-(trifluoromethyl)anilino]acetate?
ethyl 2-[4-bromo-N-propyl-2-(trifluoromethyl)anilino]acetate has a molecular weight of 368.19 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-bromo-N-propyl-2-(trifluoromethyl)anilino]acetate is sourced from PubChem (CID 65483634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).