3,3-difluoropent-4-en-2-one

C5H6F2O — CID 123479291

IUPAC3,3-difluoropent-4-en-2-one
SMILESC=CC(F)(F)C(C)=O
InChIInChI=1S/C5H6F2O/c1-3-5(6,7)4(2)8/h3H,1H2,2H3
InChIKeyNLCVVAHAYMKXFI-UHFFFAOYSA-N
MW120.10 g/mol
LogP1.40
Rot. Bonds2

About 3,3-difluoropent-4-en-2-one

3,3-difluoropent-4-en-2-one (PubChem CID 123479291) has the molecular formula C5H6F2O and a molecular weight of 120.10 g/mol. Its IUPAC name is 3,3-difluoropent-4-en-2-one.

Molecular Properties

Compound Name3,3-difluoropent-4-en-2-one
PubChem CID123479291
Molecular FormulaC5H6F2O
Molecular Weight120.10 g/mol
Exact Mass120.04
IUPAC Name3,3-difluoropent-4-en-2-one
SMILESC=CC(F)(F)C(C)=O
InChIInChI=1S/C5H6F2O/c1-3-5(6,7)4(2)8/h3H,1H2,2H3
InChIKeyNLCVVAHAYMKXFI-UHFFFAOYSA-N
XLogP1.40
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 ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoropent-4-en-2-one?
The IUPAC name of 3,3-difluoropent-4-en-2-one (CID 123479291) is 3,3-difluoropent-4-en-2-one.
What is the SMILES notation for 3,3-difluoropent-4-en-2-one?
The canonical SMILES for 3,3-difluoropent-4-en-2-one is C=CC(F)(F)C(C)=O.
What is the InChIKey of 3,3-difluoropent-4-en-2-one?
The InChIKey is NLCVVAHAYMKXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F2O/c1-3-5(6,7)4(2)8/h3H,1H2,2H3.
What are the key properties of 3,3-difluoropent-4-en-2-one?
3,3-difluoropent-4-en-2-one has a molecular weight of 120.10 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoropent-4-en-2-one is sourced from PubChem (CID 123479291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).