2-[2,2,2-trifluoroethyl(3,5,5-trimethylhexanoyl)amino]acetic acid

C13H22F3NO3 — CID 79257728

IUPAC2-[2,2,2-trifluoroethyl(3,5,5-trimethylhexanoyl)amino]acetic acid
SMILESCC(CC(=O)N(CC(=O)O)CC(F)(F)F)CC(C)(C)C
InChIInChI=1S/C13H22F3NO3/c1-9(6-12(2,3)4)5-10(18)17(7-11(19)20)8-13(14,15)16/h9H,5-8H2,1-4H3,(H,19,20)
InChIKeyXVVSNNFDZSGLQU-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.92
Rot. Bonds6

About 2-[2,2,2-trifluoroethyl(3,5,5-trimethylhexanoyl)amino]acetic acid

2-[2,2,2-trifluoroethyl(3,5,5-trimethylhexanoyl)amino]acetic acid (PubChem CID 79257728) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is 2-[2,2,2-trifluoroethyl(3,5,5-trimethylhexanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2,2,2-trifluoroethyl(3,5,5-trimethylhexanoyl)amino]acetic acid
PubChem CID79257728
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Name2-[2,2,2-trifluoroethyl(3,5,5-trimethylhexanoyl)amino]acetic acid
SMILESCC(CC(=O)N(CC(=O)O)CC(F)(F)F)CC(C)(C)C
InChIInChI=1S/C13H22F3NO3/c1-9(6-12(2,3)4)5-10(18)17(7-11(19)20)8-13(14,15)16/h9H,5-8H2,1-4H3,(H,19,20)
InChIKeyXVVSNNFDZSGLQU-UHFFFAOYSA-N
XLogP2.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2,2-trifluoroethyl(3,5,5-trimethylhexanoyl)amino]acetic acid?
The IUPAC name of 2-[2,2,2-trifluoroethyl(3,5,5-trimethylhexanoyl)amino]acetic acid (CID 79257728) is 2-[2,2,2-trifluoroethyl(3,5,5-trimethylhexanoyl)amino]acetic acid.
What is the SMILES notation for 2-[2,2,2-trifluoroethyl(3,5,5-trimethylhexanoyl)amino]acetic acid?
The canonical SMILES for 2-[2,2,2-trifluoroethyl(3,5,5-trimethylhexanoyl)amino]acetic acid is CC(CC(=O)N(CC(=O)O)CC(F)(F)F)CC(C)(C)C.
What is the InChIKey of 2-[2,2,2-trifluoroethyl(3,5,5-trimethylhexanoyl)amino]acetic acid?
The InChIKey is XVVSNNFDZSGLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-9(6-12(2,3)4)5-10(18)17(7-11(19)20)8-13(14,15)16/h9H,5-8H2,1-4H3,(H,19,20).
What are the key properties of 2-[2,2,2-trifluoroethyl(3,5,5-trimethylhexanoyl)amino]acetic acid?
2-[2,2,2-trifluoroethyl(3,5,5-trimethylhexanoyl)amino]acetic acid has a molecular weight of 297.32 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2,2-trifluoroethyl(3,5,5-trimethylhexanoyl)amino]acetic acid is sourced from PubChem (CID 79257728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).