2,2-difluoro-6,6-dimethyl-4-methylideneheptane-3,5-dione

C10H14F2O2 — CID 90444882

IUPAC2,2-difluoro-6,6-dimethyl-4-methylideneheptane-3,5-dione
SMILESC=C(C(=O)C(C)(C)C)C(=O)C(C)(F)F
InChIInChI=1S/C10H14F2O2/c1-6(7(13)9(2,3)4)8(14)10(5,11)12/h1H2,2-5H3
InChIKeyNLTDIBRQWVPIDR-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.38
Rot. Bonds3

About 2,2-difluoro-6,6-dimethyl-4-methylideneheptane-3,5-dione

2,2-difluoro-6,6-dimethyl-4-methylideneheptane-3,5-dione (PubChem CID 90444882) has the molecular formula C10H14F2O2 and a molecular weight of 204.22 g/mol. Its IUPAC name is 2,2-difluoro-6,6-dimethyl-4-methylideneheptane-3,5-dione.

Molecular Properties

Compound Name2,2-difluoro-6,6-dimethyl-4-methylideneheptane-3,5-dione
PubChem CID90444882
Molecular FormulaC10H14F2O2
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name2,2-difluoro-6,6-dimethyl-4-methylideneheptane-3,5-dione
SMILESC=C(C(=O)C(C)(C)C)C(=O)C(C)(F)F
InChIInChI=1S/C10H14F2O2/c1-6(7(13)9(2,3)4)8(14)10(5,11)12/h1H2,2-5H3
InChIKeyNLTDIBRQWVPIDR-UHFFFAOYSA-N
XLogP2.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.38
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 2,2-difluoro-6,6-dimethyl-4-methylideneheptane-3,5-dione?
The IUPAC name of 2,2-difluoro-6,6-dimethyl-4-methylideneheptane-3,5-dione (CID 90444882) is 2,2-difluoro-6,6-dimethyl-4-methylideneheptane-3,5-dione.
What is the SMILES notation for 2,2-difluoro-6,6-dimethyl-4-methylideneheptane-3,5-dione?
The canonical SMILES for 2,2-difluoro-6,6-dimethyl-4-methylideneheptane-3,5-dione is C=C(C(=O)C(C)(C)C)C(=O)C(C)(F)F.
What is the InChIKey of 2,2-difluoro-6,6-dimethyl-4-methylideneheptane-3,5-dione?
The InChIKey is NLTDIBRQWVPIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2O2/c1-6(7(13)9(2,3)4)8(14)10(5,11)12/h1H2,2-5H3.
What are the key properties of 2,2-difluoro-6,6-dimethyl-4-methylideneheptane-3,5-dione?
2,2-difluoro-6,6-dimethyl-4-methylideneheptane-3,5-dione has a molecular weight of 204.22 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-6,6-dimethyl-4-methylideneheptane-3,5-dione is sourced from PubChem (CID 90444882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).