1,1,1-trifluoro-5-hydroxyhexane-2,3-dione

C6H7F3O3 — CID 90940436

IUPAC1,1,1-trifluoro-5-hydroxyhexane-2,3-dione
SMILESCC(O)CC(=O)C(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O3/c1-3(10)2-4(11)5(12)6(7,8)9/h3,10H,2H2,1H3
InChIKeyYGPGJMZZFWPRQW-UHFFFAOYSA-N
MW184.11 g/mol
LogP0.46
Rot. Bonds3

About 1,1,1-trifluoro-5-hydroxyhexane-2,3-dione

1,1,1-trifluoro-5-hydroxyhexane-2,3-dione (PubChem CID 90940436) has the molecular formula C6H7F3O3 and a molecular weight of 184.11 g/mol. Its IUPAC name is 1,1,1-trifluoro-5-hydroxyhexane-2,3-dione.

Molecular Properties

Compound Name1,1,1-trifluoro-5-hydroxyhexane-2,3-dione
PubChem CID90940436
Molecular FormulaC6H7F3O3
Molecular Weight184.11 g/mol
Exact Mass184.03
IUPAC Name1,1,1-trifluoro-5-hydroxyhexane-2,3-dione
SMILESCC(O)CC(=O)C(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O3/c1-3(10)2-4(11)5(12)6(7,8)9/h3,10H,2H2,1H3
InChIKeyYGPGJMZZFWPRQW-UHFFFAOYSA-N
XLogP0.46
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.11
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-5-hydroxyhexane-2,3-dione?
The IUPAC name of 1,1,1-trifluoro-5-hydroxyhexane-2,3-dione (CID 90940436) is 1,1,1-trifluoro-5-hydroxyhexane-2,3-dione.
What is the SMILES notation for 1,1,1-trifluoro-5-hydroxyhexane-2,3-dione?
The canonical SMILES for 1,1,1-trifluoro-5-hydroxyhexane-2,3-dione is CC(O)CC(=O)C(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-5-hydroxyhexane-2,3-dione?
The InChIKey is YGPGJMZZFWPRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O3/c1-3(10)2-4(11)5(12)6(7,8)9/h3,10H,2H2,1H3.
What are the key properties of 1,1,1-trifluoro-5-hydroxyhexane-2,3-dione?
1,1,1-trifluoro-5-hydroxyhexane-2,3-dione has a molecular weight of 184.11 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-5-hydroxyhexane-2,3-dione is sourced from PubChem (CID 90940436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).