5-chloro-1,1,1-trifluorononane-2,4-dione

C9H12ClF3O2 — CID 20546962

IUPAC5-chloro-1,1,1-trifluorononane-2,4-dione
SMILESCCCCC(Cl)C(=O)CC(=O)C(F)(F)F
InChIInChI=1S/C9H12ClF3O2/c1-2-3-4-6(10)7(14)5-8(15)9(11,12)13/h6H,2-5H2,1H3
InChIKeyYZBDCGBEOSBUBH-UHFFFAOYSA-N
MW244.64 g/mol
LogP2.87
Rot. Bonds6

About 5-chloro-1,1,1-trifluorononane-2,4-dione

5-chloro-1,1,1-trifluorononane-2,4-dione (PubChem CID 20546962) has the molecular formula C9H12ClF3O2 and a molecular weight of 244.64 g/mol. Its IUPAC name is 5-chloro-1,1,1-trifluorononane-2,4-dione.

Molecular Properties

Compound Name5-chloro-1,1,1-trifluorononane-2,4-dione
PubChem CID20546962
Molecular FormulaC9H12ClF3O2
Molecular Weight244.64 g/mol
Exact Mass244.05
IUPAC Name5-chloro-1,1,1-trifluorononane-2,4-dione
SMILESCCCCC(Cl)C(=O)CC(=O)C(F)(F)F
InChIInChI=1S/C9H12ClF3O2/c1-2-3-4-6(10)7(14)5-8(15)9(11,12)13/h6H,2-5H2,1H3
InChIKeyYZBDCGBEOSBUBH-UHFFFAOYSA-N
XLogP2.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.64
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,1,1-trifluorononane-2,4-dione?
The IUPAC name of 5-chloro-1,1,1-trifluorononane-2,4-dione (CID 20546962) is 5-chloro-1,1,1-trifluorononane-2,4-dione.
What is the SMILES notation for 5-chloro-1,1,1-trifluorononane-2,4-dione?
The canonical SMILES for 5-chloro-1,1,1-trifluorononane-2,4-dione is CCCCC(Cl)C(=O)CC(=O)C(F)(F)F.
What is the InChIKey of 5-chloro-1,1,1-trifluorononane-2,4-dione?
The InChIKey is YZBDCGBEOSBUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF3O2/c1-2-3-4-6(10)7(14)5-8(15)9(11,12)13/h6H,2-5H2,1H3.
What are the key properties of 5-chloro-1,1,1-trifluorononane-2,4-dione?
5-chloro-1,1,1-trifluorononane-2,4-dione has a molecular weight of 244.64 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,1,1-trifluorononane-2,4-dione is sourced from PubChem (CID 20546962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).