5,5-difluoro-3-methylidenehexane-2,4-dione

C7H8F2O2 — CID 90444895

IUPAC5,5-difluoro-3-methylidenehexane-2,4-dione
SMILESC=C(C(C)=O)C(=O)C(C)(F)F
InChIInChI=1S/C7H8F2O2/c1-4(5(2)10)6(11)7(3,8)9/h1H2,2-3H3
InChIKeyPITCPQPSQSIJMA-UHFFFAOYSA-N
MW162.13 g/mol
LogP1.36
Rot. Bonds3

About 5,5-difluoro-3-methylidenehexane-2,4-dione

5,5-difluoro-3-methylidenehexane-2,4-dione (PubChem CID 90444895) has the molecular formula C7H8F2O2 and a molecular weight of 162.13 g/mol. Its IUPAC name is 5,5-difluoro-3-methylidenehexane-2,4-dione.

Molecular Properties

Compound Name5,5-difluoro-3-methylidenehexane-2,4-dione
PubChem CID90444895
Molecular FormulaC7H8F2O2
Molecular Weight162.13 g/mol
Exact Mass162.05
IUPAC Name5,5-difluoro-3-methylidenehexane-2,4-dione
SMILESC=C(C(C)=O)C(=O)C(C)(F)F
InChIInChI=1S/C7H8F2O2/c1-4(5(2)10)6(11)7(3,8)9/h1H2,2-3H3
InChIKeyPITCPQPSQSIJMA-UHFFFAOYSA-N
XLogP1.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.13
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-3-methylidenehexane-2,4-dione?
The IUPAC name of 5,5-difluoro-3-methylidenehexane-2,4-dione (CID 90444895) is 5,5-difluoro-3-methylidenehexane-2,4-dione.
What is the SMILES notation for 5,5-difluoro-3-methylidenehexane-2,4-dione?
The canonical SMILES for 5,5-difluoro-3-methylidenehexane-2,4-dione is C=C(C(C)=O)C(=O)C(C)(F)F.
What is the InChIKey of 5,5-difluoro-3-methylidenehexane-2,4-dione?
The InChIKey is PITCPQPSQSIJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2O2/c1-4(5(2)10)6(11)7(3,8)9/h1H2,2-3H3.
What are the key properties of 5,5-difluoro-3-methylidenehexane-2,4-dione?
5,5-difluoro-3-methylidenehexane-2,4-dione has a molecular weight of 162.13 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-3-methylidenehexane-2,4-dione is sourced from PubChem (CID 90444895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).