3,3,3-trifluoro-2-methyl-2-(3,5,5-trimethylhexanoylamino)propanoic acid

C13H22F3NO3 — CID 79792796

IUPAC3,3,3-trifluoro-2-methyl-2-(3,5,5-trimethylhexanoylamino)propanoic acid
SMILESCC(CC(=O)NC(C)(C(=O)O)C(F)(F)F)CC(C)(C)C
InChIInChI=1S/C13H22F3NO3/c1-8(7-11(2,3)4)6-9(18)17-12(5,10(19)20)13(14,15)16/h8H,6-7H2,1-5H3,(H,17,18)(H,19,20)
InChIKeyPCGFYEXSFWKODX-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.97
Rot. Bonds5

About 3,3,3-trifluoro-2-methyl-2-(3,5,5-trimethylhexanoylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(3,5,5-trimethylhexanoylamino)propanoic acid (PubChem CID 79792796) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(3,5,5-trimethylhexanoylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(3,5,5-trimethylhexanoylamino)propanoic acid
PubChem CID79792796
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Name3,3,3-trifluoro-2-methyl-2-(3,5,5-trimethylhexanoylamino)propanoic acid
SMILESCC(CC(=O)NC(C)(C(=O)O)C(F)(F)F)CC(C)(C)C
InChIInChI=1S/C13H22F3NO3/c1-8(7-11(2,3)4)6-9(18)17-12(5,10(19)20)13(14,15)16/h8H,6-7H2,1-5H3,(H,17,18)(H,19,20)
InChIKeyPCGFYEXSFWKODX-UHFFFAOYSA-N
XLogP2.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(3,5,5-trimethylhexanoylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(3,5,5-trimethylhexanoylamino)propanoic acid (CID 79792796) is 3,3,3-trifluoro-2-methyl-2-(3,5,5-trimethylhexanoylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(3,5,5-trimethylhexanoylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(3,5,5-trimethylhexanoylamino)propanoic acid is CC(CC(=O)NC(C)(C(=O)O)C(F)(F)F)CC(C)(C)C.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(3,5,5-trimethylhexanoylamino)propanoic acid?
The InChIKey is PCGFYEXSFWKODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-8(7-11(2,3)4)6-9(18)17-12(5,10(19)20)13(14,15)16/h8H,6-7H2,1-5H3,(H,17,18)(H,19,20).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(3,5,5-trimethylhexanoylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(3,5,5-trimethylhexanoylamino)propanoic acid has a molecular weight of 297.32 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(3,5,5-trimethylhexanoylamino)propanoic acid is sourced from PubChem (CID 79792796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).