8-amino-1,1,1-trifluorooctan-2-one

C8H14F3NO — CID 87826249

IUPAC8-amino-1,1,1-trifluorooctan-2-one
SMILESNCCCCCCC(=O)C(F)(F)F
InChIInChI=1S/C8H14F3NO/c9-8(10,11)7(13)5-3-1-2-4-6-12/h1-6,12H2
InChIKeyFYQXYKJRNNFXNC-UHFFFAOYSA-N
MW197.20 g/mol
LogP2.03
Rot. Bonds6

About 8-amino-1,1,1-trifluorooctan-2-one

8-amino-1,1,1-trifluorooctan-2-one (PubChem CID 87826249) has the molecular formula C8H14F3NO and a molecular weight of 197.20 g/mol. Its IUPAC name is 8-amino-1,1,1-trifluorooctan-2-one.

Molecular Properties

Compound Name8-amino-1,1,1-trifluorooctan-2-one
PubChem CID87826249
Molecular FormulaC8H14F3NO
Molecular Weight197.20 g/mol
Exact Mass197.10
IUPAC Name8-amino-1,1,1-trifluorooctan-2-one
SMILESNCCCCCCC(=O)C(F)(F)F
InChIInChI=1S/C8H14F3NO/c9-8(10,11)7(13)5-3-1-2-4-6-12/h1-6,12H2
InChIKeyFYQXYKJRNNFXNC-UHFFFAOYSA-N
XLogP2.03
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.20
LogP ≤ 52.03
H-Bond Donors ≤ 51
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 8-amino-1,1,1-trifluorooctan-2-one?
The IUPAC name of 8-amino-1,1,1-trifluorooctan-2-one (CID 87826249) is 8-amino-1,1,1-trifluorooctan-2-one.
What is the SMILES notation for 8-amino-1,1,1-trifluorooctan-2-one?
The canonical SMILES for 8-amino-1,1,1-trifluorooctan-2-one is NCCCCCCC(=O)C(F)(F)F.
What is the InChIKey of 8-amino-1,1,1-trifluorooctan-2-one?
The InChIKey is FYQXYKJRNNFXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO/c9-8(10,11)7(13)5-3-1-2-4-6-12/h1-6,12H2.
What are the key properties of 8-amino-1,1,1-trifluorooctan-2-one?
8-amino-1,1,1-trifluorooctan-2-one has a molecular weight of 197.20 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-1,1,1-trifluorooctan-2-one is sourced from PubChem (CID 87826249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).