ethyl 2-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]acetate

C11H17F3N4O2 — CID 126666292

IUPACethyl 2-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(CNCCCC(F)(F)F)nn1
InChIInChI=1S/C11H17F3N4O2/c1-2-20-10(19)8-18-7-9(16-17-18)6-15-5-3-4-11(12,13)14/h7,15H,2-6,8H2,1H3
InChIKeySUPURARIOMTWKB-UHFFFAOYSA-N
MW294.28 g/mol
LogP1.27
Rot. Bonds8

About ethyl 2-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]acetate

ethyl 2-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]acetate (PubChem CID 126666292) has the molecular formula C11H17F3N4O2 and a molecular weight of 294.28 g/mol. Its IUPAC name is ethyl 2-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]acetate
PubChem CID126666292
Molecular FormulaC11H17F3N4O2
Molecular Weight294.28 g/mol
Exact Mass294.13
IUPAC Nameethyl 2-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(CNCCCC(F)(F)F)nn1
InChIInChI=1S/C11H17F3N4O2/c1-2-20-10(19)8-18-7-9(16-17-18)6-15-5-3-4-11(12,13)14/h7,15H,2-6,8H2,1H3
InChIKeySUPURARIOMTWKB-UHFFFAOYSA-N
XLogP1.27
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]acetate (CID 126666292) is ethyl 2-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]acetate is CCOC(=O)Cn1cc(CNCCCC(F)(F)F)nn1.
What is the InChIKey of ethyl 2-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]acetate?
The InChIKey is SUPURARIOMTWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4O2/c1-2-20-10(19)8-18-7-9(16-17-18)6-15-5-3-4-11(12,13)14/h7,15H,2-6,8H2,1H3.
What are the key properties of ethyl 2-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]acetate?
ethyl 2-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]acetate has a molecular weight of 294.28 g/mol, XLogP of 1.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(4,4,4-trifluorobutylamino)methyl]triazol-1-yl]acetate is sourced from PubChem (CID 126666292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).