2-(2-ethylhexanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid

C12H20F3NO3 — CID 79793331

IUPAC2-(2-ethylhexanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCCCC(CC)C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-4-6-7-8(5-2)9(17)16-11(3,10(18)19)12(13,14)15/h8H,4-7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyVMZCPXIUAYMSPW-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.72
Rot. Bonds7

About 2-(2-ethylhexanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid

2-(2-ethylhexanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79793331) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 2-(2-ethylhexanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2-ethylhexanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79793331
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name2-(2-ethylhexanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCCCC(CC)C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-4-6-7-8(5-2)9(17)16-11(3,10(18)19)12(13,14)15/h8H,4-7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyVMZCPXIUAYMSPW-UHFFFAOYSA-N
XLogP2.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(2-ethylhexanoylamino)-3,3,3-trifluoro-2-methylpropanoic 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 2-(2-ethylhexanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-(2-ethylhexanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid (CID 79793331) is 2-(2-ethylhexanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-(2-ethylhexanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-(2-ethylhexanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid is CCCCC(CC)C(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(2-ethylhexanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is VMZCPXIUAYMSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-4-6-7-8(5-2)9(17)16-11(3,10(18)19)12(13,14)15/h8H,4-7H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-(2-ethylhexanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
2-(2-ethylhexanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 283.29 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexanoylamino)-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79793331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).