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

C14H24F3NO3 — CID 60949422

IUPAC4-[butyl(2,2,2-trifluoroethyl)amino]-2,2-diethyl-4-oxobutanoic acid
SMILESCCCCN(CC(F)(F)F)C(=O)CC(CC)(CC)C(=O)O
InChIInChI=1S/C14H24F3NO3/c1-4-7-8-18(10-14(15,16)17)11(19)9-13(5-2,6-3)12(20)21/h4-10H2,1-3H3,(H,20,21)
InChIKeyORXVZWGFNKRNJX-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.46
Rot. Bonds9

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

4-[butyl(2,2,2-trifluoroethyl)amino]-2,2-diethyl-4-oxobutanoic acid (PubChem CID 60949422) has the molecular formula C14H24F3NO3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-[butyl(2,2,2-trifluoroethyl)amino]-2,2-diethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[butyl(2,2,2-trifluoroethyl)amino]-2,2-diethyl-4-oxobutanoic acid
PubChem CID60949422
Molecular FormulaC14H24F3NO3
Molecular Weight311.34 g/mol
Exact Mass311.17
IUPAC Name4-[butyl(2,2,2-trifluoroethyl)amino]-2,2-diethyl-4-oxobutanoic acid
SMILESCCCCN(CC(F)(F)F)C(=O)CC(CC)(CC)C(=O)O
InChIInChI=1S/C14H24F3NO3/c1-4-7-8-18(10-14(15,16)17)11(19)9-13(5-2,6-3)12(20)21/h4-10H2,1-3H3,(H,20,21)
InChIKeyORXVZWGFNKRNJX-UHFFFAOYSA-N
XLogP3.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[butyl(2,2,2-trifluoroethyl)amino]-2,2-diethyl-4-oxobutanoic acid?
The IUPAC name of 4-[butyl(2,2,2-trifluoroethyl)amino]-2,2-diethyl-4-oxobutanoic acid (CID 60949422) is 4-[butyl(2,2,2-trifluoroethyl)amino]-2,2-diethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[butyl(2,2,2-trifluoroethyl)amino]-2,2-diethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[butyl(2,2,2-trifluoroethyl)amino]-2,2-diethyl-4-oxobutanoic acid is CCCCN(CC(F)(F)F)C(=O)CC(CC)(CC)C(=O)O.
What is the InChIKey of 4-[butyl(2,2,2-trifluoroethyl)amino]-2,2-diethyl-4-oxobutanoic acid?
The InChIKey is ORXVZWGFNKRNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3NO3/c1-4-7-8-18(10-14(15,16)17)11(19)9-13(5-2,6-3)12(20)21/h4-10H2,1-3H3,(H,20,21).
What are the key properties of 4-[butyl(2,2,2-trifluoroethyl)amino]-2,2-diethyl-4-oxobutanoic acid?
4-[butyl(2,2,2-trifluoroethyl)amino]-2,2-diethyl-4-oxobutanoic acid has a molecular weight of 311.34 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(2,2,2-trifluoroethyl)amino]-2,2-diethyl-4-oxobutanoic acid is sourced from PubChem (CID 60949422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).