4-chloro-4,4-difluoro-2-methylidene-3-oxobutanenitrile

C5H2ClF2NO — CID 59154394

IUPAC4-chloro-4,4-difluoro-2-methylidene-3-oxobutanenitrile
SMILESC=C(C#N)C(=O)C(F)(F)Cl
InChIInChI=1S/C5H2ClF2NO/c1-3(2-9)4(10)5(6,7)8/h1H2
InChIKeyVLCMGLUJZCTQPA-UHFFFAOYSA-N
MW165.53 g/mol
LogP1.47
Rot. Bonds2

About 4-chloro-4,4-difluoro-2-methylidene-3-oxobutanenitrile

4-chloro-4,4-difluoro-2-methylidene-3-oxobutanenitrile (PubChem CID 59154394) has the molecular formula C5H2ClF2NO and a molecular weight of 165.53 g/mol. Its IUPAC name is 4-chloro-4,4-difluoro-2-methylidene-3-oxobutanenitrile.

Molecular Properties

Compound Name4-chloro-4,4-difluoro-2-methylidene-3-oxobutanenitrile
PubChem CID59154394
Molecular FormulaC5H2ClF2NO
Molecular Weight165.53 g/mol
Exact Mass164.98
IUPAC Name4-chloro-4,4-difluoro-2-methylidene-3-oxobutanenitrile
SMILESC=C(C#N)C(=O)C(F)(F)Cl
InChIInChI=1S/C5H2ClF2NO/c1-3(2-9)4(10)5(6,7)8/h1H2
InChIKeyVLCMGLUJZCTQPA-UHFFFAOYSA-N
XLogP1.47
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.53
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-4,4-difluoro-2-methylidene-3-oxobutanenitrile?
The IUPAC name of 4-chloro-4,4-difluoro-2-methylidene-3-oxobutanenitrile (CID 59154394) is 4-chloro-4,4-difluoro-2-methylidene-3-oxobutanenitrile.
What is the SMILES notation for 4-chloro-4,4-difluoro-2-methylidene-3-oxobutanenitrile?
The canonical SMILES for 4-chloro-4,4-difluoro-2-methylidene-3-oxobutanenitrile is C=C(C#N)C(=O)C(F)(F)Cl.
What is the InChIKey of 4-chloro-4,4-difluoro-2-methylidene-3-oxobutanenitrile?
The InChIKey is VLCMGLUJZCTQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2ClF2NO/c1-3(2-9)4(10)5(6,7)8/h1H2.
What are the key properties of 4-chloro-4,4-difluoro-2-methylidene-3-oxobutanenitrile?
4-chloro-4,4-difluoro-2-methylidene-3-oxobutanenitrile has a molecular weight of 165.53 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4,4-difluoro-2-methylidene-3-oxobutanenitrile is sourced from PubChem (CID 59154394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).