2,2,4-trimethyl-4-[(2,2,2-trifluoroacetyl)amino]hexanoic acid

C11H18F3NO3 — CID 137446586

IUPAC2,2,4-trimethyl-4-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
SMILESCCC(C)(CC(C)(C)C(=O)O)NC(=O)C(F)(F)F
InChIInChI=1S/C11H18F3NO3/c1-5-10(4,6-9(2,3)8(17)18)15-7(16)11(12,13)14/h5-6H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyYHDCYVVDEGYVMZ-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.33
Rot. Bonds5

About 2,2,4-trimethyl-4-[(2,2,2-trifluoroacetyl)amino]hexanoic acid

2,2,4-trimethyl-4-[(2,2,2-trifluoroacetyl)amino]hexanoic acid (PubChem CID 137446586) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 2,2,4-trimethyl-4-[(2,2,2-trifluoroacetyl)amino]hexanoic acid.

Molecular Properties

Compound Name2,2,4-trimethyl-4-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
PubChem CID137446586
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Name2,2,4-trimethyl-4-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
SMILESCCC(C)(CC(C)(C)C(=O)O)NC(=O)C(F)(F)F
InChIInChI=1S/C11H18F3NO3/c1-5-10(4,6-9(2,3)8(17)18)15-7(16)11(12,13)14/h5-6H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyYHDCYVVDEGYVMZ-UHFFFAOYSA-N
XLogP2.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-4-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The IUPAC name of 2,2,4-trimethyl-4-[(2,2,2-trifluoroacetyl)amino]hexanoic acid (CID 137446586) is 2,2,4-trimethyl-4-[(2,2,2-trifluoroacetyl)amino]hexanoic acid.
What is the SMILES notation for 2,2,4-trimethyl-4-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The canonical SMILES for 2,2,4-trimethyl-4-[(2,2,2-trifluoroacetyl)amino]hexanoic acid is CCC(C)(CC(C)(C)C(=O)O)NC(=O)C(F)(F)F.
What is the InChIKey of 2,2,4-trimethyl-4-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The InChIKey is YHDCYVVDEGYVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-5-10(4,6-9(2,3)8(17)18)15-7(16)11(12,13)14/h5-6H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 2,2,4-trimethyl-4-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
2,2,4-trimethyl-4-[(2,2,2-trifluoroacetyl)amino]hexanoic acid has a molecular weight of 269.26 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-4-[(2,2,2-trifluoroacetyl)amino]hexanoic acid is sourced from PubChem (CID 137446586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).