3-(3,3-dimethylpentanoylamino)-4,4,4-trifluorobutanoic acid

C11H18F3NO3 — CID 88907466

IUPAC3-(3,3-dimethylpentanoylamino)-4,4,4-trifluorobutanoic acid
SMILESCCC(C)(C)CC(=O)NC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C11H18F3NO3/c1-4-10(2,3)6-8(16)15-7(5-9(17)18)11(12,13)14/h7H,4-6H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyOZEXJJHFMXVWNV-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.33
Rot. Bonds6

About 3-(3,3-dimethylpentanoylamino)-4,4,4-trifluorobutanoic acid

3-(3,3-dimethylpentanoylamino)-4,4,4-trifluorobutanoic acid (PubChem CID 88907466) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 3-(3,3-dimethylpentanoylamino)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-(3,3-dimethylpentanoylamino)-4,4,4-trifluorobutanoic acid
PubChem CID88907466
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Name3-(3,3-dimethylpentanoylamino)-4,4,4-trifluorobutanoic acid
SMILESCCC(C)(C)CC(=O)NC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C11H18F3NO3/c1-4-10(2,3)6-8(16)15-7(5-9(17)18)11(12,13)14/h7H,4-6H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyOZEXJJHFMXVWNV-UHFFFAOYSA-N
XLogP2.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-(3,3-dimethylpentanoylamino)-4,4,4-trifluorobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylpentanoylamino)-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-(3,3-dimethylpentanoylamino)-4,4,4-trifluorobutanoic acid (CID 88907466) is 3-(3,3-dimethylpentanoylamino)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-(3,3-dimethylpentanoylamino)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-(3,3-dimethylpentanoylamino)-4,4,4-trifluorobutanoic acid is CCC(C)(C)CC(=O)NC(CC(=O)O)C(F)(F)F.
What is the InChIKey of 3-(3,3-dimethylpentanoylamino)-4,4,4-trifluorobutanoic acid?
The InChIKey is OZEXJJHFMXVWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-4-10(2,3)6-8(16)15-7(5-9(17)18)11(12,13)14/h7H,4-6H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3-(3,3-dimethylpentanoylamino)-4,4,4-trifluorobutanoic acid?
3-(3,3-dimethylpentanoylamino)-4,4,4-trifluorobutanoic acid has a molecular weight of 269.26 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylpentanoylamino)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 88907466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).