ethyl 5-methyl-8-[(2,2,2-trifluoroacetyl)amino]octanoate

C13H22F3NO3 — CID 162408954

IUPACethyl 5-methyl-8-[(2,2,2-trifluoroacetyl)amino]octanoate
SMILESCCOC(=O)CCCC(C)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C13H22F3NO3/c1-3-20-11(18)8-4-6-10(2)7-5-9-17-12(19)13(14,15)16/h10H,3-9H2,1-2H3,(H,17,19)
InChIKeySMJOCIQQVGBIQJ-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.81
Rot. Bonds9

About ethyl 5-methyl-8-[(2,2,2-trifluoroacetyl)amino]octanoate

ethyl 5-methyl-8-[(2,2,2-trifluoroacetyl)amino]octanoate (PubChem CID 162408954) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is ethyl 5-methyl-8-[(2,2,2-trifluoroacetyl)amino]octanoate.

Molecular Properties

Compound Nameethyl 5-methyl-8-[(2,2,2-trifluoroacetyl)amino]octanoate
PubChem CID162408954
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Nameethyl 5-methyl-8-[(2,2,2-trifluoroacetyl)amino]octanoate
SMILESCCOC(=O)CCCC(C)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C13H22F3NO3/c1-3-20-11(18)8-4-6-10(2)7-5-9-17-12(19)13(14,15)16/h10H,3-9H2,1-2H3,(H,17,19)
InChIKeySMJOCIQQVGBIQJ-UHFFFAOYSA-N
XLogP2.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethyl 5-methyl-8-[(2,2,2-trifluoroacetyl)amino]octanoate?
The IUPAC name of ethyl 5-methyl-8-[(2,2,2-trifluoroacetyl)amino]octanoate (CID 162408954) is ethyl 5-methyl-8-[(2,2,2-trifluoroacetyl)amino]octanoate.
What is the SMILES notation for ethyl 5-methyl-8-[(2,2,2-trifluoroacetyl)amino]octanoate?
The canonical SMILES for ethyl 5-methyl-8-[(2,2,2-trifluoroacetyl)amino]octanoate is CCOC(=O)CCCC(C)CCCNC(=O)C(F)(F)F.
What is the InChIKey of ethyl 5-methyl-8-[(2,2,2-trifluoroacetyl)amino]octanoate?
The InChIKey is SMJOCIQQVGBIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-3-20-11(18)8-4-6-10(2)7-5-9-17-12(19)13(14,15)16/h10H,3-9H2,1-2H3,(H,17,19).
What are the key properties of ethyl 5-methyl-8-[(2,2,2-trifluoroacetyl)amino]octanoate?
ethyl 5-methyl-8-[(2,2,2-trifluoroacetyl)amino]octanoate has a molecular weight of 297.32 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-8-[(2,2,2-trifluoroacetyl)amino]octanoate is sourced from PubChem (CID 162408954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).