4-chloro-2,2-difluoro-3-oxobutanoic acid;hydrochloride

C4H4Cl2F2O3 — CID 87557115

IUPAC4-chloro-2,2-difluoro-3-oxobutanoic acid;hydrochloride
SMILESCl.O=C(O)C(F)(F)C(=O)CCl
InChIInChI=1S/C4H3ClF2O3.ClH/c5-1-2(8)4(6,7)3(9)10;/h1H2,(H,9,10);1H
InChIKeyKUYJSLMGNJRMNE-UHFFFAOYSA-N
MW208.97 g/mol
LogP0.94
Rot. Bonds3

About 4-chloro-2,2-difluoro-3-oxobutanoic acid;hydrochloride

4-chloro-2,2-difluoro-3-oxobutanoic acid;hydrochloride (PubChem CID 87557115) has the molecular formula C4H4Cl2F2O3 and a molecular weight of 208.97 g/mol. Its IUPAC name is 4-chloro-2,2-difluoro-3-oxobutanoic acid;hydrochloride.

Molecular Properties

Compound Name4-chloro-2,2-difluoro-3-oxobutanoic acid;hydrochloride
PubChem CID87557115
Molecular FormulaC4H4Cl2F2O3
Molecular Weight208.97 g/mol
Exact Mass207.95
IUPAC Name4-chloro-2,2-difluoro-3-oxobutanoic acid;hydrochloride
SMILESCl.O=C(O)C(F)(F)C(=O)CCl
InChIInChI=1S/C4H3ClF2O3.ClH/c5-1-2(8)4(6,7)3(9)10;/h1H2,(H,9,10);1H
InChIKeyKUYJSLMGNJRMNE-UHFFFAOYSA-N
XLogP0.94
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.97
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,2-difluoro-3-oxobutanoic acid;hydrochloride?
The IUPAC name of 4-chloro-2,2-difluoro-3-oxobutanoic acid;hydrochloride (CID 87557115) is 4-chloro-2,2-difluoro-3-oxobutanoic acid;hydrochloride.
What is the SMILES notation for 4-chloro-2,2-difluoro-3-oxobutanoic acid;hydrochloride?
The canonical SMILES for 4-chloro-2,2-difluoro-3-oxobutanoic acid;hydrochloride is Cl.O=C(O)C(F)(F)C(=O)CCl.
What is the InChIKey of 4-chloro-2,2-difluoro-3-oxobutanoic acid;hydrochloride?
The InChIKey is KUYJSLMGNJRMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3ClF2O3.ClH/c5-1-2(8)4(6,7)3(9)10;/h1H2,(H,9,10);1H.
What are the key properties of 4-chloro-2,2-difluoro-3-oxobutanoic acid;hydrochloride?
4-chloro-2,2-difluoro-3-oxobutanoic acid;hydrochloride has a molecular weight of 208.97 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,2-difluoro-3-oxobutanoic acid;hydrochloride is sourced from PubChem (CID 87557115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).