4,4-difluoro-1-phenylbutane-1,3-dione

C10H8F2O2 — CID 2774205

IUPAC4,4-difluoro-1-phenylbutane-1,3-dione
SMILESO=C(CC(=O)C(F)F)c1ccccc1
InChIInChI=1S/C10H8F2O2/c11-10(12)9(14)6-8(13)7-4-2-1-3-5-7/h1-5,10H,6H2
InChIKeyJTIPWONXTZMDOK-UHFFFAOYSA-N
MW198.17 g/mol
LogP2.09
Rot. Bonds4

About 4,4-difluoro-1-phenylbutane-1,3-dione

4,4-difluoro-1-phenylbutane-1,3-dione (PubChem CID 2774205) has the molecular formula C10H8F2O2 and a molecular weight of 198.17 g/mol. Its IUPAC name is 4,4-difluoro-1-phenylbutane-1,3-dione.

Molecular Properties

Compound Name4,4-difluoro-1-phenylbutane-1,3-dione
PubChem CID2774205
Molecular FormulaC10H8F2O2
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name4,4-difluoro-1-phenylbutane-1,3-dione
SMILESO=C(CC(=O)C(F)F)c1ccccc1
InChIInChI=1S/C10H8F2O2/c11-10(12)9(14)6-8(13)7-4-2-1-3-5-7/h1-5,10H,6H2
InChIKeyJTIPWONXTZMDOK-UHFFFAOYSA-N
XLogP2.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-phenylbutane-1,3-dione?
The IUPAC name of 4,4-difluoro-1-phenylbutane-1,3-dione (CID 2774205) is 4,4-difluoro-1-phenylbutane-1,3-dione.
What is the SMILES notation for 4,4-difluoro-1-phenylbutane-1,3-dione?
The canonical SMILES for 4,4-difluoro-1-phenylbutane-1,3-dione is O=C(CC(=O)C(F)F)c1ccccc1.
What is the InChIKey of 4,4-difluoro-1-phenylbutane-1,3-dione?
The InChIKey is JTIPWONXTZMDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2O2/c11-10(12)9(14)6-8(13)7-4-2-1-3-5-7/h1-5,10H,6H2.
What are the key properties of 4,4-difluoro-1-phenylbutane-1,3-dione?
4,4-difluoro-1-phenylbutane-1,3-dione has a molecular weight of 198.17 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-phenylbutane-1,3-dione is sourced from PubChem (CID 2774205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).