1,1-difluoropent-1-en-3-one

C5H6F2O — CID 146389482

IUPAC1,1-difluoropent-1-en-3-one
SMILESCCC(=O)C=C(F)F
InChIInChI=1S/C5H6F2O/c1-2-4(8)3-5(6)7/h3H,2H2,1H3
InChIKeyCOZICDKSSDGFJC-UHFFFAOYSA-N
MW120.10 g/mol
LogP1.75
Rot. Bonds2

About 1,1-difluoropent-1-en-3-one

1,1-difluoropent-1-en-3-one (PubChem CID 146389482) has the molecular formula C5H6F2O and a molecular weight of 120.10 g/mol. Its IUPAC name is 1,1-difluoropent-1-en-3-one.

Molecular Properties

Compound Name1,1-difluoropent-1-en-3-one
PubChem CID146389482
Molecular FormulaC5H6F2O
Molecular Weight120.10 g/mol
Exact Mass120.04
IUPAC Name1,1-difluoropent-1-en-3-one
SMILESCCC(=O)C=C(F)F
InChIInChI=1S/C5H6F2O/c1-2-4(8)3-5(6)7/h3H,2H2,1H3
InChIKeyCOZICDKSSDGFJC-UHFFFAOYSA-N
XLogP1.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.10
LogP ≤ 51.75
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-difluoropent-1-en-3-one?
The IUPAC name of 1,1-difluoropent-1-en-3-one (CID 146389482) is 1,1-difluoropent-1-en-3-one.
What is the SMILES notation for 1,1-difluoropent-1-en-3-one?
The canonical SMILES for 1,1-difluoropent-1-en-3-one is CCC(=O)C=C(F)F.
What is the InChIKey of 1,1-difluoropent-1-en-3-one?
The InChIKey is COZICDKSSDGFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F2O/c1-2-4(8)3-5(6)7/h3H,2H2,1H3.
What are the key properties of 1,1-difluoropent-1-en-3-one?
1,1-difluoropent-1-en-3-one has a molecular weight of 120.10 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoropent-1-en-3-one is sourced from PubChem (CID 146389482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).