6-oxo-6-(2,2,2-trifluoroethylamino)hexanoic acid

C8H12F3NO3 — CID 43529725

IUPAC6-oxo-6-(2,2,2-trifluoroethylamino)hexanoic acid
SMILESO=C(O)CCCCC(=O)NCC(F)(F)F
InChIInChI=1S/C8H12F3NO3/c9-8(10,11)5-12-6(13)3-1-2-4-7(14)15/h1-5H2,(H,12,13)(H,14,15)
InChIKeyJYHKOXFMQCCQIR-UHFFFAOYSA-N
MW227.18 g/mol
LogP1.31
Rot. Bonds6

About 6-oxo-6-(2,2,2-trifluoroethylamino)hexanoic acid

6-oxo-6-(2,2,2-trifluoroethylamino)hexanoic acid (PubChem CID 43529725) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is 6-oxo-6-(2,2,2-trifluoroethylamino)hexanoic acid.

Molecular Properties

Compound Name6-oxo-6-(2,2,2-trifluoroethylamino)hexanoic acid
PubChem CID43529725
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name6-oxo-6-(2,2,2-trifluoroethylamino)hexanoic acid
SMILESO=C(O)CCCCC(=O)NCC(F)(F)F
InChIInChI=1S/C8H12F3NO3/c9-8(10,11)5-12-6(13)3-1-2-4-7(14)15/h1-5H2,(H,12,13)(H,14,15)
InChIKeyJYHKOXFMQCCQIR-UHFFFAOYSA-N
XLogP1.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 51.31
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 6-oxo-6-(2,2,2-trifluoroethylamino)hexanoic acid?
The IUPAC name of 6-oxo-6-(2,2,2-trifluoroethylamino)hexanoic acid (CID 43529725) is 6-oxo-6-(2,2,2-trifluoroethylamino)hexanoic acid.
What is the SMILES notation for 6-oxo-6-(2,2,2-trifluoroethylamino)hexanoic acid?
The canonical SMILES for 6-oxo-6-(2,2,2-trifluoroethylamino)hexanoic acid is O=C(O)CCCCC(=O)NCC(F)(F)F.
What is the InChIKey of 6-oxo-6-(2,2,2-trifluoroethylamino)hexanoic acid?
The InChIKey is JYHKOXFMQCCQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c9-8(10,11)5-12-6(13)3-1-2-4-7(14)15/h1-5H2,(H,12,13)(H,14,15).
What are the key properties of 6-oxo-6-(2,2,2-trifluoroethylamino)hexanoic acid?
6-oxo-6-(2,2,2-trifluoroethylamino)hexanoic acid has a molecular weight of 227.18 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-6-(2,2,2-trifluoroethylamino)hexanoic acid is sourced from PubChem (CID 43529725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).