1-chloro-1,1-difluoro-3-methylbut-3-en-2-one

C5H5ClF2O — CID 112575087

IUPAC1-chloro-1,1-difluoro-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)C(F)(F)Cl
InChIInChI=1S/C5H5ClF2O/c1-3(2)4(9)5(6,7)8/h1H2,2H3
InChIKeyBZAZZGVOPFJNBT-UHFFFAOYSA-N
MW154.54 g/mol
LogP1.96
Rot. Bonds2

About 1-chloro-1,1-difluoro-3-methylbut-3-en-2-one

1-chloro-1,1-difluoro-3-methylbut-3-en-2-one (PubChem CID 112575087) has the molecular formula C5H5ClF2O and a molecular weight of 154.54 g/mol. Its IUPAC name is 1-chloro-1,1-difluoro-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name1-chloro-1,1-difluoro-3-methylbut-3-en-2-one
PubChem CID112575087
Molecular FormulaC5H5ClF2O
Molecular Weight154.54 g/mol
Exact Mass154.00
IUPAC Name1-chloro-1,1-difluoro-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)C(F)(F)Cl
InChIInChI=1S/C5H5ClF2O/c1-3(2)4(9)5(6,7)8/h1H2,2H3
InChIKeyBZAZZGVOPFJNBT-UHFFFAOYSA-N
XLogP1.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.54
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-1,1-difluoro-3-methylbut-3-en-2-one?
The IUPAC name of 1-chloro-1,1-difluoro-3-methylbut-3-en-2-one (CID 112575087) is 1-chloro-1,1-difluoro-3-methylbut-3-en-2-one.
What is the SMILES notation for 1-chloro-1,1-difluoro-3-methylbut-3-en-2-one?
The canonical SMILES for 1-chloro-1,1-difluoro-3-methylbut-3-en-2-one is C=C(C)C(=O)C(F)(F)Cl.
What is the InChIKey of 1-chloro-1,1-difluoro-3-methylbut-3-en-2-one?
The InChIKey is BZAZZGVOPFJNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClF2O/c1-3(2)4(9)5(6,7)8/h1H2,2H3.
What are the key properties of 1-chloro-1,1-difluoro-3-methylbut-3-en-2-one?
1-chloro-1,1-difluoro-3-methylbut-3-en-2-one has a molecular weight of 154.54 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1,1-difluoro-3-methylbut-3-en-2-one is sourced from PubChem (CID 112575087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).