2-methyl-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid

C9H14F3NO3 — CID 146279004

IUPAC2-methyl-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
SMILESCC(CCCCNC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H14F3NO3/c1-6(7(14)15)4-2-3-5-13-8(16)9(10,11)12/h6H,2-5H2,1H3,(H,13,16)(H,14,15)
InChIKeyUQGSWUVHEZCDJA-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.56
Rot. Bonds6

About 2-methyl-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid

2-methyl-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid (PubChem CID 146279004) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 2-methyl-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid.

Molecular Properties

Compound Name2-methyl-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
PubChem CID146279004
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name2-methyl-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
SMILESCC(CCCCNC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H14F3NO3/c1-6(7(14)15)4-2-3-5-13-8(16)9(10,11)12/h6H,2-5H2,1H3,(H,13,16)(H,14,15)
InChIKeyUQGSWUVHEZCDJA-UHFFFAOYSA-N
XLogP1.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The IUPAC name of 2-methyl-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid (CID 146279004) is 2-methyl-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid.
What is the SMILES notation for 2-methyl-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The canonical SMILES for 2-methyl-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid is CC(CCCCNC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The InChIKey is UQGSWUVHEZCDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-6(7(14)15)4-2-3-5-13-8(16)9(10,11)12/h6H,2-5H2,1H3,(H,13,16)(H,14,15).
What are the key properties of 2-methyl-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
2-methyl-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid has a molecular weight of 241.21 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid is sourced from PubChem (CID 146279004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).