4-chloro-4-fluorobutanal

C4H6ClFO — CID 175421557

IUPAC4-chloro-4-fluorobutanal
SMILESO=CCCC(F)Cl
InChIInChI=1S/C4H6ClFO/c5-4(6)2-1-3-7/h3-4H,1-2H2
InChIKeyMJCHUAOHXIWTJU-UHFFFAOYSA-N
MW124.54 g/mol
LogP1.50
Rot. Bonds3

About 4-chloro-4-fluorobutanal

4-chloro-4-fluorobutanal (PubChem CID 175421557) has the molecular formula C4H6ClFO and a molecular weight of 124.54 g/mol. Its IUPAC name is 4-chloro-4-fluorobutanal.

Molecular Properties

Compound Name4-chloro-4-fluorobutanal
PubChem CID175421557
Molecular FormulaC4H6ClFO
Molecular Weight124.54 g/mol
Exact Mass124.01
IUPAC Name4-chloro-4-fluorobutanal
SMILESO=CCCC(F)Cl
InChIInChI=1S/C4H6ClFO/c5-4(6)2-1-3-7/h3-4H,1-2H2
InChIKeyMJCHUAOHXIWTJU-UHFFFAOYSA-N
XLogP1.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.54
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 54498850
CID 54498850
CID 55303686
CID 55303686
CID 12051376
CID 12051376
CID 14914315
CID 14914315
CID 18670627
CID 18670627
CID 54542665
CID 54542665
CID 87291324
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CID 141817974
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-4-fluorobutanal?
The IUPAC name of 4-chloro-4-fluorobutanal (CID 175421557) is 4-chloro-4-fluorobutanal.
What is the SMILES notation for 4-chloro-4-fluorobutanal?
The canonical SMILES for 4-chloro-4-fluorobutanal is O=CCCC(F)Cl.
What is the InChIKey of 4-chloro-4-fluorobutanal?
The InChIKey is MJCHUAOHXIWTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClFO/c5-4(6)2-1-3-7/h3-4H,1-2H2.
What are the key properties of 4-chloro-4-fluorobutanal?
4-chloro-4-fluorobutanal has a molecular weight of 124.54 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4-fluorobutanal is sourced from PubChem (CID 175421557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).