4,4-difluoropent-1-en-3-one

C5H6F2O — CID 89392918

IUPAC4,4-difluoropent-1-en-3-one
SMILESC=CC(=O)C(C)(F)F
InChIInChI=1S/C5H6F2O/c1-3-4(8)5(2,6)7/h3H,1H2,2H3
InChIKeyUJRZEHHECIDNIP-UHFFFAOYSA-N
MW120.10 g/mol
LogP1.40
Rot. Bonds2

About 4,4-difluoropent-1-en-3-one

4,4-difluoropent-1-en-3-one (PubChem CID 89392918) has the molecular formula C5H6F2O and a molecular weight of 120.10 g/mol. Its IUPAC name is 4,4-difluoropent-1-en-3-one.

Molecular Properties

Compound Name4,4-difluoropent-1-en-3-one
PubChem CID89392918
Molecular FormulaC5H6F2O
Molecular Weight120.10 g/mol
Exact Mass120.04
IUPAC Name4,4-difluoropent-1-en-3-one
SMILESC=CC(=O)C(C)(F)F
InChIInChI=1S/C5H6F2O/c1-3-4(8)5(2,6)7/h3H,1H2,2H3
InChIKeyUJRZEHHECIDNIP-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4,4-difluorohexa-1,5-dien-3-one
CID 54144679
prop-2-enoic acid;1,1,2,2-tetrafluoropropan-1-ol
CID 174597740
4,4-difluoro-3-methylidenepent-1-ene
CID 134189275
2-methyl-3-oxopent-4-ene-2-sulfonic acid
CID 140997658
4-[amino(methyl)amino]-4-methylpent-1-en-3-one
CID 174600762
4-hydroxy-4-[4-(trifluoromethyl)oxetan-2-yl]pent-1-en-3-one
CID 70497173
but-3-en-2-one;2,2-dimethylpropane;methane
CID 157101199
ethane-1,1,1-triol;tris(prop-2-enoic acid)
CID 159443056
3-hydroxy-3-methyl-4-oxohex-5-enoic acid
CID 174505958
1-[3-(1,1-difluoro-2-oxobut-3-enoxy)propoxy]-1,1-difluorobut-3-en-2-one
CID 162215109
(2-amino-3-oxopent-4-en-2-yl)phosphonic acid
CID 150100333
N-(1,1,1-trifluoro-2-methylpropan-2-yl)prop-2-enamide
CID 130949338

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoropent-1-en-3-one?
The IUPAC name of 4,4-difluoropent-1-en-3-one (CID 89392918) is 4,4-difluoropent-1-en-3-one.
What is the SMILES notation for 4,4-difluoropent-1-en-3-one?
The canonical SMILES for 4,4-difluoropent-1-en-3-one is C=CC(=O)C(C)(F)F.
What is the InChIKey of 4,4-difluoropent-1-en-3-one?
The InChIKey is UJRZEHHECIDNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F2O/c1-3-4(8)5(2,6)7/h3H,1H2,2H3.
What are the key properties of 4,4-difluoropent-1-en-3-one?
4,4-difluoropent-1-en-3-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 4,4-difluoropent-1-en-3-one is sourced from PubChem (CID 89392918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).