8,8,8-trifluoro-1-(methylamino)octan-4-one

C9H16F3NO — CID 116555676

IUPAC8,8,8-trifluoro-1-(methylamino)octan-4-one
SMILESCNCCCC(=O)CCCC(F)(F)F
InChIInChI=1S/C9H16F3NO/c1-13-7-3-5-8(14)4-2-6-9(10,11)12/h13H,2-7H2,1H3
InChIKeyVICMBHVJMCEAAU-UHFFFAOYSA-N
MW211.23 g/mol
LogP2.29
Rot. Bonds7

About 8,8,8-trifluoro-1-(methylamino)octan-4-one

8,8,8-trifluoro-1-(methylamino)octan-4-one (PubChem CID 116555676) has the molecular formula C9H16F3NO and a molecular weight of 211.23 g/mol. Its IUPAC name is 8,8,8-trifluoro-1-(methylamino)octan-4-one.

Molecular Properties

Compound Name8,8,8-trifluoro-1-(methylamino)octan-4-one
PubChem CID116555676
Molecular FormulaC9H16F3NO
Molecular Weight211.23 g/mol
Exact Mass211.12
IUPAC Name8,8,8-trifluoro-1-(methylamino)octan-4-one
SMILESCNCCCC(=O)CCCC(F)(F)F
InChIInChI=1S/C9H16F3NO/c1-13-7-3-5-8(14)4-2-6-9(10,11)12/h13H,2-7H2,1H3
InChIKeyVICMBHVJMCEAAU-UHFFFAOYSA-N
XLogP2.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.23
LogP ≤ 52.29
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 8,8,8-trifluoro-1-(methylamino)octan-4-one?
The IUPAC name of 8,8,8-trifluoro-1-(methylamino)octan-4-one (CID 116555676) is 8,8,8-trifluoro-1-(methylamino)octan-4-one.
What is the SMILES notation for 8,8,8-trifluoro-1-(methylamino)octan-4-one?
The canonical SMILES for 8,8,8-trifluoro-1-(methylamino)octan-4-one is CNCCCC(=O)CCCC(F)(F)F.
What is the InChIKey of 8,8,8-trifluoro-1-(methylamino)octan-4-one?
The InChIKey is VICMBHVJMCEAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO/c1-13-7-3-5-8(14)4-2-6-9(10,11)12/h13H,2-7H2,1H3.
What are the key properties of 8,8,8-trifluoro-1-(methylamino)octan-4-one?
8,8,8-trifluoro-1-(methylamino)octan-4-one has a molecular weight of 211.23 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8,8-trifluoro-1-(methylamino)octan-4-one is sourced from PubChem (CID 116555676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).