3-chloro-1,1,1-trifluorohexane-2,4-dione

C6H6ClF3O2 — CID 90799216

IUPAC3-chloro-1,1,1-trifluorohexane-2,4-dione
SMILESCCC(=O)C(Cl)C(=O)C(F)(F)F
InChIInChI=1S/C6H6ClF3O2/c1-2-3(11)4(7)5(12)6(8,9)10/h4H,2H2,1H3
InChIKeySNEVBIRCUYGZEZ-UHFFFAOYSA-N
MW202.56 g/mol
LogP1.70
Rot. Bonds3

About 3-chloro-1,1,1-trifluorohexane-2,4-dione

3-chloro-1,1,1-trifluorohexane-2,4-dione (PubChem CID 90799216) has the molecular formula C6H6ClF3O2 and a molecular weight of 202.56 g/mol. Its IUPAC name is 3-chloro-1,1,1-trifluorohexane-2,4-dione.

Molecular Properties

Compound Name3-chloro-1,1,1-trifluorohexane-2,4-dione
PubChem CID90799216
Molecular FormulaC6H6ClF3O2
Molecular Weight202.56 g/mol
Exact Mass202.00
IUPAC Name3-chloro-1,1,1-trifluorohexane-2,4-dione
SMILESCCC(=O)C(Cl)C(=O)C(F)(F)F
InChIInChI=1S/C6H6ClF3O2/c1-2-3(11)4(7)5(12)6(8,9)10/h4H,2H2,1H3
InChIKeySNEVBIRCUYGZEZ-UHFFFAOYSA-N
XLogP1.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.56
LogP ≤ 51.70
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 3-chloro-1,1,1-trifluorohexane-2,4-dione?
The IUPAC name of 3-chloro-1,1,1-trifluorohexane-2,4-dione (CID 90799216) is 3-chloro-1,1,1-trifluorohexane-2,4-dione.
What is the SMILES notation for 3-chloro-1,1,1-trifluorohexane-2,4-dione?
The canonical SMILES for 3-chloro-1,1,1-trifluorohexane-2,4-dione is CCC(=O)C(Cl)C(=O)C(F)(F)F.
What is the InChIKey of 3-chloro-1,1,1-trifluorohexane-2,4-dione?
The InChIKey is SNEVBIRCUYGZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF3O2/c1-2-3(11)4(7)5(12)6(8,9)10/h4H,2H2,1H3.
What are the key properties of 3-chloro-1,1,1-trifluorohexane-2,4-dione?
3-chloro-1,1,1-trifluorohexane-2,4-dione has a molecular weight of 202.56 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,1,1-trifluorohexane-2,4-dione is sourced from PubChem (CID 90799216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).