7-chloro-1,1,1-trifluoroheptane-2,3-dione

C7H8ClF3O2 — CID 87706370

IUPAC7-chloro-1,1,1-trifluoroheptane-2,3-dione
SMILESO=C(CCCCCl)C(=O)C(F)(F)F
InChIInChI=1S/C7H8ClF3O2/c8-4-2-1-3-5(12)6(13)7(9,10)11/h1-4H2
InChIKeyGRHPVBLUKWSRRG-UHFFFAOYSA-N
MW216.59 g/mol
LogP2.10
Rot. Bonds5

About 7-chloro-1,1,1-trifluoroheptane-2,3-dione

7-chloro-1,1,1-trifluoroheptane-2,3-dione (PubChem CID 87706370) has the molecular formula C7H8ClF3O2 and a molecular weight of 216.59 g/mol. Its IUPAC name is 7-chloro-1,1,1-trifluoroheptane-2,3-dione.

Molecular Properties

Compound Name7-chloro-1,1,1-trifluoroheptane-2,3-dione
PubChem CID87706370
Molecular FormulaC7H8ClF3O2
Molecular Weight216.59 g/mol
Exact Mass216.02
IUPAC Name7-chloro-1,1,1-trifluoroheptane-2,3-dione
SMILESO=C(CCCCCl)C(=O)C(F)(F)F
InChIInChI=1S/C7H8ClF3O2/c8-4-2-1-3-5(12)6(13)7(9,10)11/h1-4H2
InChIKeyGRHPVBLUKWSRRG-UHFFFAOYSA-N
XLogP2.10
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.59
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-Chloro-5-fluoroheptan-3-one
CID 164685987
11-Chloro-1,1,1-trifluoroundecane-2,4-dione
CID 121220467
1-Chloro-1,1-difluoroheptane-2,4-dione
CID 19700339
1-Chloro-9,9,9-trifluoro-4-nonanone
CID 20386125
5-Chloro-1,1,1-trifluoroheptane-2,4-dione
CID 20546958
5-Chloro-1,1,1-trifluorononane-2,4-dione
CID 20546962
7-Chloro-1-fluoroheptan-3-one
CID 57067675
5-Chloro-1,1,1-trifluoropentane-2,3-dione
CID 87706806
6-Chloro-1,1,1-trifluorohexane-2,3-dione
CID 87706945
7-Chloro-8,8,8-trifluorooctan-2-one
CID 90857766
7-Chloro-1,1,1-trifluoroheptan-2-one
CID 132209233
6-Chloro-1,1,1-trifluorohexan-2-one
CID 159559783

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1,1,1-trifluoroheptane-2,3-dione?
The IUPAC name of 7-chloro-1,1,1-trifluoroheptane-2,3-dione (CID 87706370) is 7-chloro-1,1,1-trifluoroheptane-2,3-dione.
What is the SMILES notation for 7-chloro-1,1,1-trifluoroheptane-2,3-dione?
The canonical SMILES for 7-chloro-1,1,1-trifluoroheptane-2,3-dione is O=C(CCCCCl)C(=O)C(F)(F)F.
What is the InChIKey of 7-chloro-1,1,1-trifluoroheptane-2,3-dione?
The InChIKey is GRHPVBLUKWSRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF3O2/c8-4-2-1-3-5(12)6(13)7(9,10)11/h1-4H2.
What are the key properties of 7-chloro-1,1,1-trifluoroheptane-2,3-dione?
7-chloro-1,1,1-trifluoroheptane-2,3-dione has a molecular weight of 216.59 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1,1,1-trifluoroheptane-2,3-dione is sourced from PubChem (CID 87706370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).