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

C7H8ClF3O2 — CID 20546958

IUPAC5-chloro-1,1,1-trifluoroheptane-2,4-dione
SMILESCCC(Cl)C(=O)CC(=O)C(F)(F)F
InChIInChI=1S/C7H8ClF3O2/c1-2-4(8)5(12)3-6(13)7(9,10)11/h4H,2-3H2,1H3
InChIKeyXFGVQERULXXBKR-UHFFFAOYSA-N
MW216.59 g/mol
LogP2.09
Rot. Bonds4

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

5-chloro-1,1,1-trifluoroheptane-2,4-dione (PubChem CID 20546958) has the molecular formula C7H8ClF3O2 and a molecular weight of 216.59 g/mol. Its IUPAC name is 5-chloro-1,1,1-trifluoroheptane-2,4-dione.

Molecular Properties

Compound Name5-chloro-1,1,1-trifluoroheptane-2,4-dione
PubChem CID20546958
Molecular FormulaC7H8ClF3O2
Molecular Weight216.59 g/mol
Exact Mass216.02
IUPAC Name5-chloro-1,1,1-trifluoroheptane-2,4-dione
SMILESCCC(Cl)C(=O)CC(=O)C(F)(F)F
InChIInChI=1S/C7H8ClF3O2/c1-2-4(8)5(12)3-6(13)7(9,10)11/h4H,2-3H2,1H3
InChIKeyXFGVQERULXXBKR-UHFFFAOYSA-N
XLogP2.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.59
LogP ≤ 52.09
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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Related Compounds

4-Chloroheptane-3,5-dione
CID 21877075
11-Chloro-1,1,1-trifluoroundecane-2,4-dione
CID 121220467
1-Chloro-1,1-difluoroheptane-2,4-dione
CID 19700339
1-Chloro-1,1-difluorohexane-2,4-dione
CID 20379546
5-Chloro-1,1,1-trifluorooctadecane-2,4-dione
CID 20546960
5-Chloro-1,1,1-trifluorononane-2,4-dione
CID 20546962
7-Chloro-1,1,1-trifluoroheptane-2,3-dione
CID 87706370
1-Chloro-6,6-difluorononan-2-one
CID 89205326
3-Chloro-1,1,1-trifluorohexane-2,4-dione
CID 90799216
7-Chloro-8,8,8-trifluorooctan-2-one
CID 90857766
7-Chloro-1,1,1-trifluoroheptan-2-one
CID 132209233
2-Chloro-4,4-difluoro-3-oxohexanal
CID 134229744

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,1,1-trifluoroheptane-2,4-dione?
The IUPAC name of 5-chloro-1,1,1-trifluoroheptane-2,4-dione (CID 20546958) is 5-chloro-1,1,1-trifluoroheptane-2,4-dione.
What is the SMILES notation for 5-chloro-1,1,1-trifluoroheptane-2,4-dione?
The canonical SMILES for 5-chloro-1,1,1-trifluoroheptane-2,4-dione is CCC(Cl)C(=O)CC(=O)C(F)(F)F.
What is the InChIKey of 5-chloro-1,1,1-trifluoroheptane-2,4-dione?
The InChIKey is XFGVQERULXXBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF3O2/c1-2-4(8)5(12)3-6(13)7(9,10)11/h4H,2-3H2,1H3.
What are the key properties of 5-chloro-1,1,1-trifluoroheptane-2,4-dione?
5-chloro-1,1,1-trifluoroheptane-2,4-dione has a molecular weight of 216.59 g/mol, XLogP of 2.09, 4 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-trifluoroheptane-2,4-dione is sourced from PubChem (CID 20546958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).