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

C6H8F2O — CID 14616837

IUPAC1,1-difluoro-4-methylpent-1-en-3-one
SMILESCC(C)C(=O)C=C(F)F
InChIInChI=1S/C6H8F2O/c1-4(2)5(9)3-6(7)8/h3-4H,1-2H3
InChIKeyXGXHYRFILIGQMN-UHFFFAOYSA-N
MW134.12 g/mol
LogP1.99
Rot. Bonds2

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

1,1-difluoro-4-methylpent-1-en-3-one (PubChem CID 14616837) has the molecular formula C6H8F2O and a molecular weight of 134.12 g/mol. Its IUPAC name is 1,1-difluoro-4-methylpent-1-en-3-one.

Molecular Properties

Compound Name1,1-difluoro-4-methylpent-1-en-3-one
PubChem CID14616837
Molecular FormulaC6H8F2O
Molecular Weight134.12 g/mol
Exact Mass134.05
IUPAC Name1,1-difluoro-4-methylpent-1-en-3-one
SMILESCC(C)C(=O)C=C(F)F
InChIInChI=1S/C6H8F2O/c1-4(2)5(9)3-6(7)8/h3-4H,1-2H3
InChIKeyXGXHYRFILIGQMN-UHFFFAOYSA-N
XLogP1.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.12
LogP ≤ 51.99
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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Related Compounds

1,1,2-Trifluoro-4,4-dimethylpent-1-en-3-one
CID 13697371
1,1,2-Trifluoro-4-methylpent-1-en-3-one
CID 13697370
5-Methyl-1,2-hexadien-4-one
CID 12251373
1,1,1-Trifluoro-3,3-dimethylhepta-4,5-dien-2-one
CID 89210305
1,1,1-Trifluoro-3,3-dimethylpent-4-en-2-one
CID 89210308
4-Methyl-2-(trifluoromethyl)pent-1-en-3-one
CID 90085029
4-Fluoro-4-methylpent-1-en-3-one
CID 91175262
1,1-Difluoro-4,4-dimethylpent-1-en-3-one
CID 118186773
(E)-1-fluoro-4-methylpent-1-en-3-one
CID 134335176
(Z)-1-fluoro-4-methylpent-1-en-3-one
CID 134335181
2-Fluoro-4-methylpent-1-en-3-one
CID 135183491
1,1-Difluoropent-1-en-3-one
CID 146389482

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-4-methylpent-1-en-3-one?
The IUPAC name of 1,1-difluoro-4-methylpent-1-en-3-one (CID 14616837) is 1,1-difluoro-4-methylpent-1-en-3-one.
What is the SMILES notation for 1,1-difluoro-4-methylpent-1-en-3-one?
The canonical SMILES for 1,1-difluoro-4-methylpent-1-en-3-one is CC(C)C(=O)C=C(F)F.
What is the InChIKey of 1,1-difluoro-4-methylpent-1-en-3-one?
The InChIKey is XGXHYRFILIGQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2O/c1-4(2)5(9)3-6(7)8/h3-4H,1-2H3.
What are the key properties of 1,1-difluoro-4-methylpent-1-en-3-one?
1,1-difluoro-4-methylpent-1-en-3-one has a molecular weight of 134.12 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-4-methylpent-1-en-3-one is sourced from PubChem (CID 14616837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).