butyl 2-[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxypentanoate

C13H17F6NO5 — CID 597069

IUPACbutyl 2-[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxypentanoate
SMILESCCCCOC(=O)C(CCCOC(=O)C(F)(F)F)NC(=O)C(F)(F)F
InChIInChI=1S/C13H17F6NO5/c1-2-3-6-24-9(21)8(20-10(22)12(14,15)16)5-4-7-25-11(23)13(17,18)19/h8H,2-7H2,1H3,(H,20,22)
InChIKeySRXUVZBQABBCFC-UHFFFAOYSA-N
MW381.27 g/mol
LogP2.26
Rot. Bonds9

About butyl 2-[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxypentanoate

butyl 2-[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxypentanoate (PubChem CID 597069) has the molecular formula C13H17F6NO5 and a molecular weight of 381.27 g/mol. Its IUPAC name is butyl 2-[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxypentanoate.

Molecular Properties

Compound Namebutyl 2-[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxypentanoate
PubChem CID597069
Molecular FormulaC13H17F6NO5
Molecular Weight381.27 g/mol
Exact Mass381.10
IUPAC Namebutyl 2-[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxypentanoate
SMILESCCCCOC(=O)C(CCCOC(=O)C(F)(F)F)NC(=O)C(F)(F)F
InChIInChI=1S/C13H17F6NO5/c1-2-3-6-24-9(21)8(20-10(22)12(14,15)16)5-4-7-25-11(23)13(17,18)19/h8H,2-7H2,1H3,(H,20,22)
InChIKeySRXUVZBQABBCFC-UHFFFAOYSA-N
XLogP2.26
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 52.26
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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Frequently Asked Questions

What is the IUPAC name of butyl 2-[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxypentanoate?
The IUPAC name of butyl 2-[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxypentanoate (CID 597069) is butyl 2-[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxypentanoate.
What is the SMILES notation for butyl 2-[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxypentanoate?
The canonical SMILES for butyl 2-[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxypentanoate is CCCCOC(=O)C(CCCOC(=O)C(F)(F)F)NC(=O)C(F)(F)F.
What is the InChIKey of butyl 2-[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxypentanoate?
The InChIKey is SRXUVZBQABBCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F6NO5/c1-2-3-6-24-9(21)8(20-10(22)12(14,15)16)5-4-7-25-11(23)13(17,18)19/h8H,2-7H2,1H3,(H,20,22).
What are the key properties of butyl 2-[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxypentanoate?
butyl 2-[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxypentanoate has a molecular weight of 381.27 g/mol, XLogP of 2.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(2,2,2-trifluoroacetyl)amino]-5-(2,2,2-trifluoroacetyl)oxypentanoate is sourced from PubChem (CID 597069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).