2-acetamido-5,5,5-trifluoro-4-methylpentanoic acid

C8H12F3NO3 — CID 14132856

IUPAC2-acetamido-5,5,5-trifluoro-4-methylpentanoic acid
SMILESCC(=O)NC(CC(C)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO3/c1-4(8(9,10)11)3-6(7(14)15)12-5(2)13/h4,6H,3H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyRZYCETPEJINUGP-UHFFFAOYSA-N
MW227.18 g/mol
LogP1.16
Rot. Bonds4

About 2-acetamido-5,5,5-trifluoro-4-methylpentanoic acid

2-acetamido-5,5,5-trifluoro-4-methylpentanoic acid (PubChem CID 14132856) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is 2-acetamido-5,5,5-trifluoro-4-methylpentanoic acid.

Molecular Properties

Compound Name2-acetamido-5,5,5-trifluoro-4-methylpentanoic acid
PubChem CID14132856
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name2-acetamido-5,5,5-trifluoro-4-methylpentanoic acid
SMILESCC(=O)NC(CC(C)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3NO3/c1-4(8(9,10)11)3-6(7(14)15)12-5(2)13/h4,6H,3H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyRZYCETPEJINUGP-UHFFFAOYSA-N
XLogP1.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-5,5,5-trifluoro-4-methylpentanoic acid?
The IUPAC name of 2-acetamido-5,5,5-trifluoro-4-methylpentanoic acid (CID 14132856) is 2-acetamido-5,5,5-trifluoro-4-methylpentanoic acid.
What is the SMILES notation for 2-acetamido-5,5,5-trifluoro-4-methylpentanoic acid?
The canonical SMILES for 2-acetamido-5,5,5-trifluoro-4-methylpentanoic acid is CC(=O)NC(CC(C)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-acetamido-5,5,5-trifluoro-4-methylpentanoic acid?
The InChIKey is RZYCETPEJINUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-4(8(9,10)11)3-6(7(14)15)12-5(2)13/h4,6H,3H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-acetamido-5,5,5-trifluoro-4-methylpentanoic acid?
2-acetamido-5,5,5-trifluoro-4-methylpentanoic acid has a molecular weight of 227.18 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-5,5,5-trifluoro-4-methylpentanoic acid is sourced from PubChem (CID 14132856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).