4-[butyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C14H24F3NO3 — CID 60948261

IUPAC4-[butyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCCCCN(CC(F)(F)F)C(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C14H24F3NO3/c1-5-6-7-18(9-14(15,16)17)11(19)8-13(4,10(2)3)12(20)21/h10H,5-9H2,1-4H3,(H,20,21)
InChIKeyVCIISADWAYZYPM-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.31
Rot. Bonds8

About 4-[butyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-[butyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 60948261) 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-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-[butyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID60948261
Molecular FormulaC14H24F3NO3
Molecular Weight311.34 g/mol
Exact Mass311.17
IUPAC Name4-[butyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCCCCN(CC(F)(F)F)C(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C14H24F3NO3/c1-5-6-7-18(9-14(15,16)17)11(19)8-13(4,10(2)3)12(20)21/h10H,5-9H2,1-4H3,(H,20,21)
InChIKeyVCIISADWAYZYPM-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 4-[butyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-[butyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 60948261) is 4-[butyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-[butyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-[butyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is CCCCN(CC(F)(F)F)C(=O)CC(C)(C(=O)O)C(C)C.
What is the InChIKey of 4-[butyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is VCIISADWAYZYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3NO3/c1-5-6-7-18(9-14(15,16)17)11(19)8-13(4,10(2)3)12(20)21/h10H,5-9H2,1-4H3,(H,20,21).
What are the key properties of 4-[butyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-[butyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic 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 4-[butyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 60948261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).