butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate

C15H22F6N2O4 — CID 527832

IUPACbutyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCCCCOC(=O)C(CCCCNC(=O)C(F)(F)F)N(C)C(=O)C(F)(F)F
InChIInChI=1S/C15H22F6N2O4/c1-3-4-9-27-11(24)10(23(2)13(26)15(19,20)21)7-5-6-8-22-12(25)14(16,17)18/h10H,3-9H2,1-2H3,(H,22,25)
InChIKeyDBVNRNMBQDPRTG-UHFFFAOYSA-N
MW408.34 g/mol
LogP2.57
Rot. Bonds10

About butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate

butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate (PubChem CID 527832) has the molecular formula C15H22F6N2O4 and a molecular weight of 408.34 g/mol. Its IUPAC name is butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate.

Molecular Properties

Compound Namebutyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
PubChem CID527832
Molecular FormulaC15H22F6N2O4
Molecular Weight408.34 g/mol
Exact Mass408.15
IUPAC Namebutyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCCCCOC(=O)C(CCCCNC(=O)C(F)(F)F)N(C)C(=O)C(F)(F)F
InChIInChI=1S/C15H22F6N2O4/c1-3-4-9-27-11(24)10(23(2)13(26)15(19,20)21)7-5-6-8-22-12(25)14(16,17)18/h10H,3-9H2,1-2H3,(H,22,25)
InChIKeyDBVNRNMBQDPRTG-UHFFFAOYSA-N
XLogP2.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The IUPAC name of butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate (CID 527832) is butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate.
What is the SMILES notation for butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The canonical SMILES for butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate is CCCCOC(=O)C(CCCCNC(=O)C(F)(F)F)N(C)C(=O)C(F)(F)F.
What is the InChIKey of butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate?
The InChIKey is DBVNRNMBQDPRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F6N2O4/c1-3-4-9-27-11(24)10(23(2)13(26)15(19,20)21)7-5-6-8-22-12(25)14(16,17)18/h10H,3-9H2,1-2H3,(H,22,25).
What are the key properties of butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate?
butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate has a molecular weight of 408.34 g/mol, XLogP of 2.57, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate is sourced from PubChem (CID 527832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).