butyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxyhexanoate

C16H19F9N2O6 — CID 601075

IUPACbutyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxyhexanoate
SMILESCCCCOC(=O)C(CCC(CNC(=O)C(F)(F)F)OC(=O)C(F)(F)F)NC(=O)C(F)(F)F
InChIInChI=1S/C16H19F9N2O6/c1-2-3-6-32-10(28)9(27-12(30)15(20,21)22)5-4-8(33-13(31)16(23,24)25)7-26-11(29)14(17,18)19/h8-9H,2-7H2,1H3,(H,26,29)(H,27,30)
InChIKeyWSCHNJVTHRKEON-UHFFFAOYSA-N
MW506.32 g/mol
LogP2.31
Rot. Bonds11

About butyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxyhexanoate

butyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxyhexanoate (PubChem CID 601075) has the molecular formula C16H19F9N2O6 and a molecular weight of 506.32 g/mol. Its IUPAC name is butyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxyhexanoate.

Molecular Properties

Compound Namebutyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxyhexanoate
PubChem CID601075
Molecular FormulaC16H19F9N2O6
Molecular Weight506.32 g/mol
Exact Mass506.11
IUPAC Namebutyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxyhexanoate
SMILESCCCCOC(=O)C(CCC(CNC(=O)C(F)(F)F)OC(=O)C(F)(F)F)NC(=O)C(F)(F)F
InChIInChI=1S/C16H19F9N2O6/c1-2-3-6-32-10(28)9(27-12(30)15(20,21)22)5-4-8(33-13(31)16(23,24)25)7-26-11(29)14(17,18)19/h8-9H,2-7H2,1H3,(H,26,29)(H,27,30)
InChIKeyWSCHNJVTHRKEON-UHFFFAOYSA-N
XLogP2.31
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.32
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2,6-bis[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxyhexanoate?
The IUPAC name of butyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxyhexanoate (CID 601075) is butyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxyhexanoate.
What is the SMILES notation for butyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxyhexanoate?
The canonical SMILES for butyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxyhexanoate is CCCCOC(=O)C(CCC(CNC(=O)C(F)(F)F)OC(=O)C(F)(F)F)NC(=O)C(F)(F)F.
What is the InChIKey of butyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxyhexanoate?
The InChIKey is WSCHNJVTHRKEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F9N2O6/c1-2-3-6-32-10(28)9(27-12(30)15(20,21)22)5-4-8(33-13(31)16(23,24)25)7-26-11(29)14(17,18)19/h8-9H,2-7H2,1H3,(H,26,29)(H,27,30).
What are the key properties of butyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxyhexanoate?
butyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxyhexanoate has a molecular weight of 506.32 g/mol, XLogP of 2.31, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxyhexanoate is sourced from PubChem (CID 601075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).