ethyl 3-(4-aminophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanoate

C13H13F6NO2 — CID 137362955

IUPACethyl 3-(4-aminophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanoate
SMILESCCOC(=O)CC(c1ccc(N)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H13F6NO2/c1-2-22-10(21)7-11(12(14,15)16,13(17,18)19)8-3-5-9(20)6-4-8/h3-6H,2,7,20H2,1H3
InChIKeyLZXKZTQMOOKAAR-UHFFFAOYSA-N
MW329.24 g/mol
LogP3.58
Rot. Bonds4

About ethyl 3-(4-aminophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanoate

ethyl 3-(4-aminophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanoate (PubChem CID 137362955) has the molecular formula C13H13F6NO2 and a molecular weight of 329.24 g/mol. Its IUPAC name is ethyl 3-(4-aminophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanoate.

Molecular Properties

Compound Nameethyl 3-(4-aminophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanoate
PubChem CID137362955
Molecular FormulaC13H13F6NO2
Molecular Weight329.24 g/mol
Exact Mass329.09
IUPAC Nameethyl 3-(4-aminophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanoate
SMILESCCOC(=O)CC(c1ccc(N)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H13F6NO2/c1-2-22-10(21)7-11(12(14,15)16,13(17,18)19)8-3-5-9(20)6-4-8/h3-6H,2,7,20H2,1H3
InChIKeyLZXKZTQMOOKAAR-UHFFFAOYSA-N
XLogP3.58
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-(4-aminophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanoate 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 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanoate
CID 170871932
ethyl 3-(4-bromophenyl)-3-fluorobutanoate
CID 146012954
3-(4-aminophenyl)-N-cyclopropyl-4,4,4-trifluoro-3-(trifluoromethyl)butanamide
CID 137362430
ethyl 3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentanoate
CID 170871929
ethyl 6,6,6-trifluoro-5-hydroxy-5-(4-methylphenyl)-3-oxohexanoate
CID 134471715
ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate
CID 58543748
4-(2-ethoxy-1,1,1-trifluoropropan-2-yl)aniline
CID 148686128
ethyl 3-amino-3-(4-propan-2-ylphenyl)butanoate
CID 79848294
ethyl 4-aminobenzoate;2,2,2-trifluoroethanol
CID 158787632
ethyl 2-[5-amino-2-(trifluoromethoxy)phenyl]acetate
CID 134633504
ethyl 3-(4-fluorophenyl)-3-(methylamino)butanoate
CID 65236908
ethyl 2-[[2-[(4-aminobenzoyl)amino]acetyl]amino]acetate
CID 60895921

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-aminophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanoate?
The IUPAC name of ethyl 3-(4-aminophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanoate (CID 137362955) is ethyl 3-(4-aminophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanoate.
What is the SMILES notation for ethyl 3-(4-aminophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanoate?
The canonical SMILES for ethyl 3-(4-aminophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanoate is CCOC(=O)CC(c1ccc(N)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl 3-(4-aminophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanoate?
The InChIKey is LZXKZTQMOOKAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F6NO2/c1-2-22-10(21)7-11(12(14,15)16,13(17,18)19)8-3-5-9(20)6-4-8/h3-6H,2,7,20H2,1H3.
What are the key properties of ethyl 3-(4-aminophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanoate?
ethyl 3-(4-aminophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanoate has a molecular weight of 329.24 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-aminophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanoate is sourced from PubChem (CID 137362955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).