2,2,2-trifluoroethyl 2-[3-ethylpentan-2-yl(2-methylpropyl)amino]-2-oxoacetate

C15H26F3NO3 — CID 169114837

IUPAC2,2,2-trifluoroethyl 2-[3-ethylpentan-2-yl(2-methylpropyl)amino]-2-oxoacetate
SMILESCCC(CC)C(C)N(CC(C)C)C(=O)C(=O)OCC(F)(F)F
InChIInChI=1S/C15H26F3NO3/c1-6-12(7-2)11(5)19(8-10(3)4)13(20)14(21)22-9-15(16,17)18/h10-12H,6-9H2,1-5H3
InChIKeyCBOBNQBEFBAOHZ-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.40
Rot. Bonds7

About 2,2,2-trifluoroethyl 2-[3-ethylpentan-2-yl(2-methylpropyl)amino]-2-oxoacetate

2,2,2-trifluoroethyl 2-[3-ethylpentan-2-yl(2-methylpropyl)amino]-2-oxoacetate (PubChem CID 169114837) has the molecular formula C15H26F3NO3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[3-ethylpentan-2-yl(2-methylpropyl)amino]-2-oxoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[3-ethylpentan-2-yl(2-methylpropyl)amino]-2-oxoacetate
PubChem CID169114837
Molecular FormulaC15H26F3NO3
Molecular Weight325.37 g/mol
Exact Mass325.19
IUPAC Name2,2,2-trifluoroethyl 2-[3-ethylpentan-2-yl(2-methylpropyl)amino]-2-oxoacetate
SMILESCCC(CC)C(C)N(CC(C)C)C(=O)C(=O)OCC(F)(F)F
InChIInChI=1S/C15H26F3NO3/c1-6-12(7-2)11(5)19(8-10(3)4)13(20)14(21)22-9-15(16,17)18/h10-12H,6-9H2,1-5H3
InChIKeyCBOBNQBEFBAOHZ-UHFFFAOYSA-N
XLogP3.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[3-ethylpentan-2-yl(2-methylpropyl)amino]-2-oxoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[3-ethylpentan-2-yl(2-methylpropyl)amino]-2-oxoacetate (CID 169114837) is 2,2,2-trifluoroethyl 2-[3-ethylpentan-2-yl(2-methylpropyl)amino]-2-oxoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[3-ethylpentan-2-yl(2-methylpropyl)amino]-2-oxoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[3-ethylpentan-2-yl(2-methylpropyl)amino]-2-oxoacetate is CCC(CC)C(C)N(CC(C)C)C(=O)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[3-ethylpentan-2-yl(2-methylpropyl)amino]-2-oxoacetate?
The InChIKey is CBOBNQBEFBAOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F3NO3/c1-6-12(7-2)11(5)19(8-10(3)4)13(20)14(21)22-9-15(16,17)18/h10-12H,6-9H2,1-5H3.
What are the key properties of 2,2,2-trifluoroethyl 2-[3-ethylpentan-2-yl(2-methylpropyl)amino]-2-oxoacetate?
2,2,2-trifluoroethyl 2-[3-ethylpentan-2-yl(2-methylpropyl)amino]-2-oxoacetate has a molecular weight of 325.37 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[3-ethylpentan-2-yl(2-methylpropyl)amino]-2-oxoacetate is sourced from PubChem (CID 169114837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).