3-(2,2-dimethylbutanoylamino)-4,4,4-trifluorobutanoic acid

C10H16F3NO3 — CID 88907642

IUPAC3-(2,2-dimethylbutanoylamino)-4,4,4-trifluorobutanoic acid
SMILESCCC(C)(C)C(=O)NC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-4-9(2,3)8(17)14-6(5-7(15)16)10(11,12)13/h6H,4-5H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyWTERITJHBOERAA-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.94
Rot. Bonds5

About 3-(2,2-dimethylbutanoylamino)-4,4,4-trifluorobutanoic acid

3-(2,2-dimethylbutanoylamino)-4,4,4-trifluorobutanoic acid (PubChem CID 88907642) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is 3-(2,2-dimethylbutanoylamino)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-(2,2-dimethylbutanoylamino)-4,4,4-trifluorobutanoic acid
PubChem CID88907642
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Name3-(2,2-dimethylbutanoylamino)-4,4,4-trifluorobutanoic acid
SMILESCCC(C)(C)C(=O)NC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-4-9(2,3)8(17)14-6(5-7(15)16)10(11,12)13/h6H,4-5H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyWTERITJHBOERAA-UHFFFAOYSA-N
XLogP1.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylbutanoylamino)-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-(2,2-dimethylbutanoylamino)-4,4,4-trifluorobutanoic acid (CID 88907642) is 3-(2,2-dimethylbutanoylamino)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-(2,2-dimethylbutanoylamino)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-(2,2-dimethylbutanoylamino)-4,4,4-trifluorobutanoic acid is CCC(C)(C)C(=O)NC(CC(=O)O)C(F)(F)F.
What is the InChIKey of 3-(2,2-dimethylbutanoylamino)-4,4,4-trifluorobutanoic acid?
The InChIKey is WTERITJHBOERAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-4-9(2,3)8(17)14-6(5-7(15)16)10(11,12)13/h6H,4-5H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 3-(2,2-dimethylbutanoylamino)-4,4,4-trifluorobutanoic acid?
3-(2,2-dimethylbutanoylamino)-4,4,4-trifluorobutanoic acid has a molecular weight of 255.24 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylbutanoylamino)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 88907642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).