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

C10H16F3NO3 — CID 163637953

IUPAC2-ethyl-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
SMILESCCC(CCCCNC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C10H16F3NO3/c1-2-7(8(15)16)5-3-4-6-14-9(17)10(11,12)13/h7H,2-6H2,1H3,(H,14,17)(H,15,16)
InChIKeyIBUXPPTZVINHRF-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.95
Rot. Bonds7

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

2-ethyl-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid (PubChem CID 163637953) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is 2-ethyl-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid.

Molecular Properties

Compound Name2-ethyl-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
PubChem CID163637953
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Name2-ethyl-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
SMILESCCC(CCCCNC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C10H16F3NO3/c1-2-7(8(15)16)5-3-4-6-14-9(17)10(11,12)13/h7H,2-6H2,1H3,(H,14,17)(H,15,16)
InChIKeyIBUXPPTZVINHRF-UHFFFAOYSA-N
XLogP1.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.95
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-ethyl-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The IUPAC name of 2-ethyl-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid (CID 163637953) is 2-ethyl-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid.
What is the SMILES notation for 2-ethyl-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The canonical SMILES for 2-ethyl-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid is CCC(CCCCNC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-ethyl-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The InChIKey is IBUXPPTZVINHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-2-7(8(15)16)5-3-4-6-14-9(17)10(11,12)13/h7H,2-6H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 2-ethyl-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
2-ethyl-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid has a molecular weight of 255.24 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid is sourced from PubChem (CID 163637953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).