2,2-diethyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid

C14H24F3NO3 — CID 60949180

IUPAC2,2-diethyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N(CC(C)C)CC(F)(F)F)C(=O)O
InChIInChI=1S/C14H24F3NO3/c1-5-13(6-2,12(20)21)7-11(19)18(8-10(3)4)9-14(15,16)17/h10H,5-9H2,1-4H3,(H,20,21)
InChIKeyKGCUFBXRHSJEHE-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.31
Rot. Bonds8

About 2,2-diethyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid

2,2-diethyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid (PubChem CID 60949180) has the molecular formula C14H24F3NO3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2,2-diethyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
PubChem CID60949180
Molecular FormulaC14H24F3NO3
Molecular Weight311.34 g/mol
Exact Mass311.17
IUPAC Name2,2-diethyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N(CC(C)C)CC(F)(F)F)C(=O)O
InChIInChI=1S/C14H24F3NO3/c1-5-13(6-2,12(20)21)7-11(19)18(8-10(3)4)9-14(15,16)17/h10H,5-9H2,1-4H3,(H,20,21)
InChIKeyKGCUFBXRHSJEHE-UHFFFAOYSA-N
XLogP3.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid?
The IUPAC name of 2,2-diethyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid (CID 60949180) is 2,2-diethyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-diethyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-diethyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid is CCC(CC)(CC(=O)N(CC(C)C)CC(F)(F)F)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid?
The InChIKey is KGCUFBXRHSJEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3NO3/c1-5-13(6-2,12(20)21)7-11(19)18(8-10(3)4)9-14(15,16)17/h10H,5-9H2,1-4H3,(H,20,21).
What are the key properties of 2,2-diethyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid?
2,2-diethyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid has a molecular weight of 311.34 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 60949180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).