1-chloro-1,1-difluoro-4-iminobutan-2-one

C4H4ClF2NO — CID 54378967

IUPAC1-chloro-1,1-difluoro-4-iminobutan-2-one
SMILES[H]/N=C/CC(=O)C(F)(F)Cl
InChIInChI=1S/C4H4ClF2NO/c5-4(6,7)3(9)1-2-8/h2,8H,1H2/b8-2+
InChIKeyUYORGMVQXJJWQW-KRXBUXKQSA-N
MW155.53 g/mol
LogP1.43
Rot. Bonds3

About 1-chloro-1,1-difluoro-4-iminobutan-2-one

1-chloro-1,1-difluoro-4-iminobutan-2-one (PubChem CID 54378967) has the molecular formula C4H4ClF2NO and a molecular weight of 155.53 g/mol. Its IUPAC name is 1-chloro-1,1-difluoro-4-iminobutan-2-one.

Molecular Properties

Compound Name1-chloro-1,1-difluoro-4-iminobutan-2-one
PubChem CID54378967
Molecular FormulaC4H4ClF2NO
Molecular Weight155.53 g/mol
Exact Mass154.99
IUPAC Name1-chloro-1,1-difluoro-4-iminobutan-2-one
SMILES[H]/N=C/CC(=O)C(F)(F)Cl
InChIInChI=1S/C4H4ClF2NO/c5-4(6,7)3(9)1-2-8/h2,8H,1H2/b8-2+
InChIKeyUYORGMVQXJJWQW-KRXBUXKQSA-N
XLogP1.43
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.53
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-1,1-difluoro-4-iminobutan-2-one?
The IUPAC name of 1-chloro-1,1-difluoro-4-iminobutan-2-one (CID 54378967) is 1-chloro-1,1-difluoro-4-iminobutan-2-one.
What is the SMILES notation for 1-chloro-1,1-difluoro-4-iminobutan-2-one?
The canonical SMILES for 1-chloro-1,1-difluoro-4-iminobutan-2-one is [H]/N=C/CC(=O)C(F)(F)Cl.
What is the InChIKey of 1-chloro-1,1-difluoro-4-iminobutan-2-one?
The InChIKey is UYORGMVQXJJWQW-KRXBUXKQSA-N. The full InChI is InChI=1S/C4H4ClF2NO/c5-4(6,7)3(9)1-2-8/h2,8H,1H2/b8-2+.
What are the key properties of 1-chloro-1,1-difluoro-4-iminobutan-2-one?
1-chloro-1,1-difluoro-4-iminobutan-2-one has a molecular weight of 155.53 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1,1-difluoro-4-iminobutan-2-one is sourced from PubChem (CID 54378967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).