dibutyl 2-[(2,2,2-trifluoroacetyl)amino]hexanedioate

C16H26F3NO5 — CID 527824

IUPACdibutyl 2-[(2,2,2-trifluoroacetyl)amino]hexanedioate
SMILESCCCCOC(=O)CCCC(NC(=O)C(F)(F)F)C(=O)OCCCC
InChIInChI=1S/C16H26F3NO5/c1-3-5-10-24-13(21)9-7-8-12(14(22)25-11-6-4-2)20-15(23)16(17,18)19/h12H,3-11H2,1-2H3,(H,20,23)
InChIKeyNPYXALIPFYRYAQ-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.89
Rot. Bonds12

About dibutyl 2-[(2,2,2-trifluoroacetyl)amino]hexanedioate

dibutyl 2-[(2,2,2-trifluoroacetyl)amino]hexanedioate (PubChem CID 527824) has the molecular formula C16H26F3NO5 and a molecular weight of 369.38 g/mol. Its IUPAC name is dibutyl 2-[(2,2,2-trifluoroacetyl)amino]hexanedioate.

Molecular Properties

Compound Namedibutyl 2-[(2,2,2-trifluoroacetyl)amino]hexanedioate
PubChem CID527824
Molecular FormulaC16H26F3NO5
Molecular Weight369.38 g/mol
Exact Mass369.18
IUPAC Namedibutyl 2-[(2,2,2-trifluoroacetyl)amino]hexanedioate
SMILESCCCCOC(=O)CCCC(NC(=O)C(F)(F)F)C(=O)OCCCC
InChIInChI=1S/C16H26F3NO5/c1-3-5-10-24-13(21)9-7-8-12(14(22)25-11-6-4-2)20-15(23)16(17,18)19/h12H,3-11H2,1-2H3,(H,20,23)
InChIKeyNPYXALIPFYRYAQ-UHFFFAOYSA-N
XLogP2.89
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

L-Lysine, N2,N6-bis(trifluoroacetyl)-, butyl ester
CID 13783339
L-Ornithine, N2,N5-bis(trifluoroacetyl)-, butyl ester
CID 22211653
L-Norleucine, N-(trifluoroacetyl)-, butyl ester
CID 22211705
ethyl N2,N6-bis(trifluoroacetyl)lysinate
CID 14251842
N-alpha-Methyl lysine, butyl ester, TFA
CID 527832
Norleucine, N-trifluoroacetyl, 1-methylethyl ester
CID 529797
Lysine, trifluoroacetyl-isopropyl ester
CID 6430294
Ornithine, trifluoroacetyl-isopropyl ester
CID 6430296
Lys, isobutyl ester, HFB
CID 13743529
Norleu, butyl ester, HFB
CID 91747293
Butyl 2,5-bis[(trifluoroacetyl)amino]pentanoate
CID 520359
Butyl 2-[(trifluoroacetyl)amino]hexanoate
CID 521565

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-[(2,2,2-trifluoroacetyl)amino]hexanedioate?
The IUPAC name of dibutyl 2-[(2,2,2-trifluoroacetyl)amino]hexanedioate (CID 527824) is dibutyl 2-[(2,2,2-trifluoroacetyl)amino]hexanedioate.
What is the SMILES notation for dibutyl 2-[(2,2,2-trifluoroacetyl)amino]hexanedioate?
The canonical SMILES for dibutyl 2-[(2,2,2-trifluoroacetyl)amino]hexanedioate is CCCCOC(=O)CCCC(NC(=O)C(F)(F)F)C(=O)OCCCC.
What is the InChIKey of dibutyl 2-[(2,2,2-trifluoroacetyl)amino]hexanedioate?
The InChIKey is NPYXALIPFYRYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3NO5/c1-3-5-10-24-13(21)9-7-8-12(14(22)25-11-6-4-2)20-15(23)16(17,18)19/h12H,3-11H2,1-2H3,(H,20,23).
What are the key properties of dibutyl 2-[(2,2,2-trifluoroacetyl)amino]hexanedioate?
dibutyl 2-[(2,2,2-trifluoroacetyl)amino]hexanedioate has a molecular weight of 369.38 g/mol, XLogP of 2.89, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-[(2,2,2-trifluoroacetyl)amino]hexanedioate is sourced from PubChem (CID 527824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).