1,1-difluoro-4,4-dimethylpent-1-en-3-one

C7H10F2O — CID 118186773

IUPAC1,1-difluoro-4,4-dimethylpent-1-en-3-one
SMILESCC(C)(C)C(=O)C=C(F)F
InChIInChI=1S/C7H10F2O/c1-7(2,3)5(10)4-6(8)9/h4H,1-3H3
InChIKeySPNFHEGZVQFEEJ-UHFFFAOYSA-N
MW148.15 g/mol
LogP2.38
Rot. Bonds1

About 1,1-difluoro-4,4-dimethylpent-1-en-3-one

1,1-difluoro-4,4-dimethylpent-1-en-3-one (PubChem CID 118186773) has the molecular formula C7H10F2O and a molecular weight of 148.15 g/mol. Its IUPAC name is 1,1-difluoro-4,4-dimethylpent-1-en-3-one.

Molecular Properties

Compound Name1,1-difluoro-4,4-dimethylpent-1-en-3-one
PubChem CID118186773
Molecular FormulaC7H10F2O
Molecular Weight148.15 g/mol
Exact Mass148.07
IUPAC Name1,1-difluoro-4,4-dimethylpent-1-en-3-one
SMILESCC(C)(C)C(=O)C=C(F)F
InChIInChI=1S/C7H10F2O/c1-7(2,3)5(10)4-6(8)9/h4H,1-3H3
InChIKeySPNFHEGZVQFEEJ-UHFFFAOYSA-N
XLogP2.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.15
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-4,4-dimethylpent-1-en-3-one?
The IUPAC name of 1,1-difluoro-4,4-dimethylpent-1-en-3-one (CID 118186773) is 1,1-difluoro-4,4-dimethylpent-1-en-3-one.
What is the SMILES notation for 1,1-difluoro-4,4-dimethylpent-1-en-3-one?
The canonical SMILES for 1,1-difluoro-4,4-dimethylpent-1-en-3-one is CC(C)(C)C(=O)C=C(F)F.
What is the InChIKey of 1,1-difluoro-4,4-dimethylpent-1-en-3-one?
The InChIKey is SPNFHEGZVQFEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2O/c1-7(2,3)5(10)4-6(8)9/h4H,1-3H3.
What are the key properties of 1,1-difluoro-4,4-dimethylpent-1-en-3-one?
1,1-difluoro-4,4-dimethylpent-1-en-3-one has a molecular weight of 148.15 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-4,4-dimethylpent-1-en-3-one is sourced from PubChem (CID 118186773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).