1,1,1-trifluorohexane-2,5-dione

C6H7F3O2 — CID 10920900

IUPAC1,1,1-trifluorohexane-2,5-dione
SMILESCC(=O)CCC(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O2/c1-4(10)2-3-5(11)6(7,8)9/h2-3H2,1H3
InChIKeyQLHNSADUWVOMLY-UHFFFAOYSA-N
MW168.11 g/mol
LogP1.49
Rot. Bonds3

About 1,1,1-trifluorohexane-2,5-dione

1,1,1-trifluorohexane-2,5-dione (PubChem CID 10920900) has the molecular formula C6H7F3O2 and a molecular weight of 168.11 g/mol. Its IUPAC name is 1,1,1-trifluorohexane-2,5-dione.

Molecular Properties

Compound Name1,1,1-trifluorohexane-2,5-dione
PubChem CID10920900
Molecular FormulaC6H7F3O2
Molecular Weight168.11 g/mol
Exact Mass168.04
IUPAC Name1,1,1-trifluorohexane-2,5-dione
SMILESCC(=O)CCC(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O2/c1-4(10)2-3-5(11)6(7,8)9/h2-3H2,1H3
InChIKeyQLHNSADUWVOMLY-UHFFFAOYSA-N
XLogP1.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.11
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorohexane-2,5-dione?
The IUPAC name of 1,1,1-trifluorohexane-2,5-dione (CID 10920900) is 1,1,1-trifluorohexane-2,5-dione.
What is the SMILES notation for 1,1,1-trifluorohexane-2,5-dione?
The canonical SMILES for 1,1,1-trifluorohexane-2,5-dione is CC(=O)CCC(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluorohexane-2,5-dione?
The InChIKey is QLHNSADUWVOMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O2/c1-4(10)2-3-5(11)6(7,8)9/h2-3H2,1H3.
What are the key properties of 1,1,1-trifluorohexane-2,5-dione?
1,1,1-trifluorohexane-2,5-dione has a molecular weight of 168.11 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorohexane-2,5-dione is sourced from PubChem (CID 10920900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).