3-(difluoromethylidene)pentan-2-one

C6H8F2O — CID 123269960

IUPAC3-(difluoromethylidene)pentan-2-one
SMILESCCC(C(C)=O)=C(F)F
InChIInChI=1S/C6H8F2O/c1-3-5(4(2)9)6(7)8/h3H2,1-2H3
InChIKeyWJJDHQKRKVCAIY-UHFFFAOYSA-N
MW134.12 g/mol
LogP2.14
Rot. Bonds2

About 3-(difluoromethylidene)pentan-2-one

3-(difluoromethylidene)pentan-2-one (PubChem CID 123269960) has the molecular formula C6H8F2O and a molecular weight of 134.12 g/mol. Its IUPAC name is 3-(difluoromethylidene)pentan-2-one.

Molecular Properties

Compound Name3-(difluoromethylidene)pentan-2-one
PubChem CID123269960
Molecular FormulaC6H8F2O
Molecular Weight134.12 g/mol
Exact Mass134.05
IUPAC Name3-(difluoromethylidene)pentan-2-one
SMILESCCC(C(C)=O)=C(F)F
InChIInChI=1S/C6H8F2O/c1-3-5(4(2)9)6(7)8/h3H2,1-2H3
InChIKeyWJJDHQKRKVCAIY-UHFFFAOYSA-N
XLogP2.14
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 ≤ 52.14
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-Trifluorohex-1-en-3-one
CID 13697369
5,5-Difluoro-2-methylpent-1-en-3-one
CID 20610393
5,5-Difluoro-4-methylpent-4-en-2-one
CID 20758168
2-(Trifluoromethyl)hex-1-en-3-one
CID 20802289
2-(Trifluoromethyl)pent-1-ene-1,3-dione
CID 54272365
6,6-Difluoro-5-methylhex-5-en-2-one
CID 58962887
6,6,6-Trifluoro-2-methylhex-1-en-3-one
CID 79954753
4,4-Difluoro-3-methylbut-3-en-2-one
CID 88853535
5,5-Difluoro-2-methylhex-1-en-3-one
CID 89504595
1,1-Difluoro-3-methylidenepentane-2,4-dione
CID 89519414
1,4,4-Trifluoro-3-methylbut-3-en-2-one
CID 90021478
6,6-Difluoro-2-methylhex-1-en-3-one
CID 138702375

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethylidene)pentan-2-one?
The IUPAC name of 3-(difluoromethylidene)pentan-2-one (CID 123269960) is 3-(difluoromethylidene)pentan-2-one.
What is the SMILES notation for 3-(difluoromethylidene)pentan-2-one?
The canonical SMILES for 3-(difluoromethylidene)pentan-2-one is CCC(C(C)=O)=C(F)F.
What is the InChIKey of 3-(difluoromethylidene)pentan-2-one?
The InChIKey is WJJDHQKRKVCAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2O/c1-3-5(4(2)9)6(7)8/h3H2,1-2H3.
What are the key properties of 3-(difluoromethylidene)pentan-2-one?
3-(difluoromethylidene)pentan-2-one has a molecular weight of 134.12 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethylidene)pentan-2-one is sourced from PubChem (CID 123269960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).