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

C6H6ClF3O2 — CID 87706945

IUPAC6-chloro-1,1,1-trifluorohexane-2,3-dione
SMILESO=C(CCCCl)C(=O)C(F)(F)F
InChIInChI=1S/C6H6ClF3O2/c7-3-1-2-4(11)5(12)6(8,9)10/h1-3H2
InChIKeyPRIHJYOOSYFAHW-UHFFFAOYSA-N
MW202.56 g/mol
LogP1.71
Rot. Bonds4

About 6-chloro-1,1,1-trifluorohexane-2,3-dione

6-chloro-1,1,1-trifluorohexane-2,3-dione (PubChem CID 87706945) has the molecular formula C6H6ClF3O2 and a molecular weight of 202.56 g/mol. Its IUPAC name is 6-chloro-1,1,1-trifluorohexane-2,3-dione.

Molecular Properties

Compound Name6-chloro-1,1,1-trifluorohexane-2,3-dione
PubChem CID87706945
Molecular FormulaC6H6ClF3O2
Molecular Weight202.56 g/mol
Exact Mass202.00
IUPAC Name6-chloro-1,1,1-trifluorohexane-2,3-dione
SMILESO=C(CCCCl)C(=O)C(F)(F)F
InChIInChI=1S/C6H6ClF3O2/c7-3-1-2-4(11)5(12)6(8,9)10/h1-3H2
InChIKeyPRIHJYOOSYFAHW-UHFFFAOYSA-N
XLogP1.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.56
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-chloro-1,1,1-trifluorohexane-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1,1,1-trifluorohexane-2,3-dione?
The IUPAC name of 6-chloro-1,1,1-trifluorohexane-2,3-dione (CID 87706945) is 6-chloro-1,1,1-trifluorohexane-2,3-dione.
What is the SMILES notation for 6-chloro-1,1,1-trifluorohexane-2,3-dione?
The canonical SMILES for 6-chloro-1,1,1-trifluorohexane-2,3-dione is O=C(CCCCl)C(=O)C(F)(F)F.
What is the InChIKey of 6-chloro-1,1,1-trifluorohexane-2,3-dione?
The InChIKey is PRIHJYOOSYFAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF3O2/c7-3-1-2-4(11)5(12)6(8,9)10/h1-3H2.
What are the key properties of 6-chloro-1,1,1-trifluorohexane-2,3-dione?
6-chloro-1,1,1-trifluorohexane-2,3-dione has a molecular weight of 202.56 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1,1,1-trifluorohexane-2,3-dione is sourced from PubChem (CID 87706945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).