dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]hexanedioate

C16H26F3NO5 — CID 606512

IUPACdibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]hexanedioate
SMILESCCC(C)OC(=O)CCCC(NC(=O)C(F)(F)F)C(=O)OC(C)CC
InChIInChI=1S/C16H26F3NO5/c1-5-10(3)24-13(21)9-7-8-12(14(22)25-11(4)6-2)20-15(23)16(17,18)19/h10-12H,5-9H2,1-4H3,(H,20,23)
InChIKeyHBWZZOOPQKNSKQ-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.89
Rot. Bonds10

About dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]hexanedioate

dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]hexanedioate (PubChem CID 606512) has the molecular formula C16H26F3NO5 and a molecular weight of 369.38 g/mol. Its IUPAC name is dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]hexanedioate.

Molecular Properties

Compound Namedibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]hexanedioate
PubChem CID606512
Molecular FormulaC16H26F3NO5
Molecular Weight369.38 g/mol
Exact Mass369.18
IUPAC Namedibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]hexanedioate
SMILESCCC(C)OC(=O)CCCC(NC(=O)C(F)(F)F)C(=O)OC(C)CC
InChIInChI=1S/C16H26F3NO5/c1-5-10(3)24-13(21)9-7-8-12(14(22)25-11(4)6-2)20-15(23)16(17,18)19/h10-12H,5-9H2,1-4H3,(H,20,23)
InChIKeyHBWZZOOPQKNSKQ-UHFFFAOYSA-N
XLogP2.89
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
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

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Frequently Asked Questions

What is the IUPAC name of dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]hexanedioate?
The IUPAC name of dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]hexanedioate (CID 606512) is dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]hexanedioate.
What is the SMILES notation for dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]hexanedioate?
The canonical SMILES for dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]hexanedioate is CCC(C)OC(=O)CCCC(NC(=O)C(F)(F)F)C(=O)OC(C)CC.
What is the InChIKey of dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]hexanedioate?
The InChIKey is HBWZZOOPQKNSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3NO5/c1-5-10(3)24-13(21)9-7-8-12(14(22)25-11(4)6-2)20-15(23)16(17,18)19/h10-12H,5-9H2,1-4H3,(H,20,23).
What are the key properties of dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]hexanedioate?
dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]hexanedioate has a molecular weight of 369.38 g/mol, XLogP of 2.89, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]hexanedioate is sourced from PubChem (CID 606512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).