2,2-difluoro-1-phenylhexane-1,5-dione

C12H12F2O2 — CID 10561190

IUPAC2,2-difluoro-1-phenylhexane-1,5-dione
SMILESCC(=O)CCC(F)(F)C(=O)c1ccccc1
InChIInChI=1S/C12H12F2O2/c1-9(15)7-8-12(13,14)11(16)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyFVYHWWMYYAUALC-UHFFFAOYSA-N
MW226.22 g/mol
LogP2.87
Rot. Bonds5

About 2,2-difluoro-1-phenylhexane-1,5-dione

2,2-difluoro-1-phenylhexane-1,5-dione (PubChem CID 10561190) has the molecular formula C12H12F2O2 and a molecular weight of 226.22 g/mol. Its IUPAC name is 2,2-difluoro-1-phenylhexane-1,5-dione.

Molecular Properties

Compound Name2,2-difluoro-1-phenylhexane-1,5-dione
PubChem CID10561190
Molecular FormulaC12H12F2O2
Molecular Weight226.22 g/mol
Exact Mass226.08
IUPAC Name2,2-difluoro-1-phenylhexane-1,5-dione
SMILESCC(=O)CCC(F)(F)C(=O)c1ccccc1
InChIInChI=1S/C12H12F2O2/c1-9(15)7-8-12(13,14)11(16)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKeyFVYHWWMYYAUALC-UHFFFAOYSA-N
XLogP2.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-phenylhexane-1,5-dione?
The IUPAC name of 2,2-difluoro-1-phenylhexane-1,5-dione (CID 10561190) is 2,2-difluoro-1-phenylhexane-1,5-dione.
What is the SMILES notation for 2,2-difluoro-1-phenylhexane-1,5-dione?
The canonical SMILES for 2,2-difluoro-1-phenylhexane-1,5-dione is CC(=O)CCC(F)(F)C(=O)c1ccccc1.
What is the InChIKey of 2,2-difluoro-1-phenylhexane-1,5-dione?
The InChIKey is FVYHWWMYYAUALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O2/c1-9(15)7-8-12(13,14)11(16)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3.
What are the key properties of 2,2-difluoro-1-phenylhexane-1,5-dione?
2,2-difluoro-1-phenylhexane-1,5-dione has a molecular weight of 226.22 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-phenylhexane-1,5-dione is sourced from PubChem (CID 10561190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).