6-oxohexanamide;2,2,2-trifluoroacetic acid

C8H12F3NO4 — CID 175908161

IUPAC6-oxohexanamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)CCCCC=O.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11NO2.C2HF3O2/c7-6(9)4-2-1-3-5-8;3-2(4,5)1(6)7/h5H,1-4H2,(H2,7,9);(H,6,7)
InChIKeyUILOSCZMKGSYBX-UHFFFAOYSA-N
MW243.18 g/mol
LogP0.86
Rot. Bonds5

About 6-oxohexanamide;2,2,2-trifluoroacetic acid

6-oxohexanamide;2,2,2-trifluoroacetic acid (PubChem CID 175908161) has the molecular formula C8H12F3NO4 and a molecular weight of 243.18 g/mol. Its IUPAC name is 6-oxohexanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-oxohexanamide;2,2,2-trifluoroacetic acid
PubChem CID175908161
Molecular FormulaC8H12F3NO4
Molecular Weight243.18 g/mol
Exact Mass243.07
IUPAC Name6-oxohexanamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)CCCCC=O.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11NO2.C2HF3O2/c7-6(9)4-2-1-3-5-8;3-2(4,5)1(6)7/h5H,1-4H2,(H2,7,9);(H,6,7)
InChIKeyUILOSCZMKGSYBX-UHFFFAOYSA-N
XLogP0.86
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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17-oxoheptadecanamide
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2-aminoacetaldehyde;2,2,2-trifluoroacetic acid
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bis(4-aminobutanamide);2-aminopropanedioic acid;2,2,2-trifluoroacetic acid
CID 170987623
2,2,2-trifluoroacetic acid;undec-10-enoic acid
CID 166789468
hentetraconta-10,31-dienediamide
CID 175604494
dopentaconta-13,39-dienediamide
CID 154089546
(E)-hexadec-8-enediamide
CID 21140246
N-methylethanamine;5-oxopentanamide
CID 143785346
guanidine;2,2,2-trifluoroacetic acid;hydrochloride
CID 18698242
icosa-8,12-dienediamide
CID 154110661
3-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 175843961

Frequently Asked Questions

What is the IUPAC name of 6-oxohexanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-oxohexanamide;2,2,2-trifluoroacetic acid (CID 175908161) is 6-oxohexanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-oxohexanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-oxohexanamide;2,2,2-trifluoroacetic acid is NC(=O)CCCCC=O.O=C(O)C(F)(F)F.
What is the InChIKey of 6-oxohexanamide;2,2,2-trifluoroacetic acid?
The InChIKey is UILOSCZMKGSYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2.C2HF3O2/c7-6(9)4-2-1-3-5-8;3-2(4,5)1(6)7/h5H,1-4H2,(H2,7,9);(H,6,7).
What are the key properties of 6-oxohexanamide;2,2,2-trifluoroacetic acid?
6-oxohexanamide;2,2,2-trifluoroacetic acid has a molecular weight of 243.18 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxohexanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175908161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).