ethyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate

C12H16F6N2O4 — CID 14251842

IUPACethyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCCOC(=O)C(CCCCNC(=O)C(F)(F)F)NC(=O)C(F)(F)F
InChIInChI=1S/C12H16F6N2O4/c1-2-24-8(21)7(20-10(23)12(16,17)18)5-3-4-6-19-9(22)11(13,14)15/h7H,2-6H2,1H3,(H,19,22)(H,20,23)
InChIKeyJUHBGMHNEQENDF-UHFFFAOYSA-N
MW366.26 g/mol
LogP1.45
Rot. Bonds8

About ethyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate

ethyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate (PubChem CID 14251842) has the molecular formula C12H16F6N2O4 and a molecular weight of 366.26 g/mol. Its IUPAC name is ethyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate.

Molecular Properties

Compound Nameethyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate
PubChem CID14251842
Molecular FormulaC12H16F6N2O4
Molecular Weight366.26 g/mol
Exact Mass366.10
IUPAC Nameethyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCCOC(=O)C(CCCCNC(=O)C(F)(F)F)NC(=O)C(F)(F)F
InChIInChI=1S/C12H16F6N2O4/c1-2-24-8(21)7(20-10(23)12(16,17)18)5-3-4-6-19-9(22)11(13,14)15/h7H,2-6H2,1H3,(H,19,22)(H,20,23)
InChIKeyJUHBGMHNEQENDF-UHFFFAOYSA-N
XLogP1.45
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate 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

N-Acetyl-L-lysine methyl ester
CID 2724394
L-Norleucine, N-acetyl-, methyl ester
CID 15610118
L-Lysine, N2,N6-bis(trifluoroacetyl)-, butyl ester
CID 13783339
Ethyl 3-[(2-ethoxy-2-oxoethyl)amino]-4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
CID 14983321
N(alpha)-acetylglycyllysyl methyl ester
CID 93061
L-Lysine, N2-acetyl-, methyl ester, hydrochloride (1:1)
CID 2724393
2-Acetylaminohexanoic acid, methyl ester
CID 559361
Glycine, N,N'-(1,6-dioxo-1,6-hexanediyl)bis-, diethyl ester
CID 4175978
Methyl 2,6-bis(methoxycarbonylamino)hexanoate
CID 13861737
Ethyl ({6-[(2-ethoxy-2-oxoethyl)amino]-2,2,3,3,4,4,5,5-octafluoro-6-oxohexanoyl}amino)acetate
CID 4102259
Adipic acid, 2-amino, butyl ester, TFA
CID 527824
Isoleucine, N-(heptafluorobutyryl) propyl ester
CID 6421031

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate?
The IUPAC name of ethyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate (CID 14251842) is ethyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate.
What is the SMILES notation for ethyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate?
The canonical SMILES for ethyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate is CCOC(=O)C(CCCCNC(=O)C(F)(F)F)NC(=O)C(F)(F)F.
What is the InChIKey of ethyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate?
The InChIKey is JUHBGMHNEQENDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F6N2O4/c1-2-24-8(21)7(20-10(23)12(16,17)18)5-3-4-6-19-9(22)11(13,14)15/h7H,2-6H2,1H3,(H,19,22)(H,20,23).
What are the key properties of ethyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate?
ethyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate has a molecular weight of 366.26 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate is sourced from PubChem (CID 14251842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).