1-ethoxypropane;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate

C15H28F3NO4 — CID 169114284

IUPAC1-ethoxypropane;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate
SMILESCCCOCC.CCN(CC(C)C)C(=O)C(=O)OCC(F)(F)F
InChIInChI=1S/C10H16F3NO3.C5H12O/c1-4-14(5-7(2)3)8(15)9(16)17-6-10(11,12)13;1-3-5-6-4-2/h7H,4-6H2,1-3H3;3-5H2,1-2H3
InChIKeyWYJFSMZFFRWIAN-UHFFFAOYSA-N
MW343.39 g/mol
LogP3.03
Rot. Bonds7

About 1-ethoxypropane;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate

1-ethoxypropane;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate (PubChem CID 169114284) has the molecular formula C15H28F3NO4 and a molecular weight of 343.39 g/mol. Its IUPAC name is 1-ethoxypropane;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate.

Molecular Properties

Compound Name1-ethoxypropane;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate
PubChem CID169114284
Molecular FormulaC15H28F3NO4
Molecular Weight343.39 g/mol
Exact Mass343.20
IUPAC Name1-ethoxypropane;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate
SMILESCCCOCC.CCN(CC(C)C)C(=O)C(=O)OCC(F)(F)F
InChIInChI=1S/C10H16F3NO3.C5H12O/c1-4-14(5-7(2)3)8(15)9(16)17-6-10(11,12)13;1-3-5-6-4-2/h7H,4-6H2,1-3H3;3-5H2,1-2H3
InChIKeyWYJFSMZFFRWIAN-UHFFFAOYSA-N
XLogP3.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxypropane;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate?
The IUPAC name of 1-ethoxypropane;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate (CID 169114284) is 1-ethoxypropane;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate.
What is the SMILES notation for 1-ethoxypropane;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate?
The canonical SMILES for 1-ethoxypropane;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate is CCCOCC.CCN(CC(C)C)C(=O)C(=O)OCC(F)(F)F.
What is the InChIKey of 1-ethoxypropane;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate?
The InChIKey is WYJFSMZFFRWIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3.C5H12O/c1-4-14(5-7(2)3)8(15)9(16)17-6-10(11,12)13;1-3-5-6-4-2/h7H,4-6H2,1-3H3;3-5H2,1-2H3.
What are the key properties of 1-ethoxypropane;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate?
1-ethoxypropane;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate has a molecular weight of 343.39 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxypropane;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate is sourced from PubChem (CID 169114284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).