9-amino-1,1,1-trifluorononan-5-one

C9H16F3NO — CID 116572046

IUPAC9-amino-1,1,1-trifluorononan-5-one
SMILESNCCCCC(=O)CCCC(F)(F)F
InChIInChI=1S/C9H16F3NO/c10-9(11,12)6-3-5-8(14)4-1-2-7-13/h1-7,13H2
InChIKeyXIJPNUKHIDKERA-UHFFFAOYSA-N
MW211.23 g/mol
LogP2.42
Rot. Bonds7

About 9-amino-1,1,1-trifluorononan-5-one

9-amino-1,1,1-trifluorononan-5-one (PubChem CID 116572046) has the molecular formula C9H16F3NO and a molecular weight of 211.23 g/mol. Its IUPAC name is 9-amino-1,1,1-trifluorononan-5-one.

Molecular Properties

Compound Name9-amino-1,1,1-trifluorononan-5-one
PubChem CID116572046
Molecular FormulaC9H16F3NO
Molecular Weight211.23 g/mol
Exact Mass211.12
IUPAC Name9-amino-1,1,1-trifluorononan-5-one
SMILESNCCCCC(=O)CCCC(F)(F)F
InChIInChI=1S/C9H16F3NO/c10-9(11,12)6-3-5-8(14)4-1-2-7-13/h1-7,13H2
InChIKeyXIJPNUKHIDKERA-UHFFFAOYSA-N
XLogP2.42
TPSA43.09 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 ≤ 52.42
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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Related Compounds

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8,8,8-trifluorooctanethioic S-acid
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CID 87826249
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Frequently Asked Questions

What is the IUPAC name of 9-amino-1,1,1-trifluorononan-5-one?
The IUPAC name of 9-amino-1,1,1-trifluorononan-5-one (CID 116572046) is 9-amino-1,1,1-trifluorononan-5-one.
What is the SMILES notation for 9-amino-1,1,1-trifluorononan-5-one?
The canonical SMILES for 9-amino-1,1,1-trifluorononan-5-one is NCCCCC(=O)CCCC(F)(F)F.
What is the InChIKey of 9-amino-1,1,1-trifluorononan-5-one?
The InChIKey is XIJPNUKHIDKERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO/c10-9(11,12)6-3-5-8(14)4-1-2-7-13/h1-7,13H2.
What are the key properties of 9-amino-1,1,1-trifluorononan-5-one?
9-amino-1,1,1-trifluorononan-5-one has a molecular weight of 211.23 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-1,1,1-trifluorononan-5-one is sourced from PubChem (CID 116572046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).