3-chlorobutanoyl fluoride

C4H6ClFO — CID 100983316

IUPAC3-chlorobutanoyl fluoride
SMILESCC(Cl)CC(=O)F
InChIInChI=1S/C4H6ClFO/c1-3(5)2-4(6)7/h3H,2H2,1H3
InChIKeyJHKYIBKVSRYXHU-UHFFFAOYSA-N
MW124.54 g/mol
LogP1.50
Rot. Bonds2

About 3-chlorobutanoyl fluoride

3-chlorobutanoyl fluoride (PubChem CID 100983316) has the molecular formula C4H6ClFO and a molecular weight of 124.54 g/mol. Its IUPAC name is 3-chlorobutanoyl fluoride.

Molecular Properties

Compound Name3-chlorobutanoyl fluoride
PubChem CID100983316
Molecular FormulaC4H6ClFO
Molecular Weight124.54 g/mol
Exact Mass124.01
IUPAC Name3-chlorobutanoyl fluoride
SMILESCC(Cl)CC(=O)F
InChIInChI=1S/C4H6ClFO/c1-3(5)2-4(6)7/h3H,2H2,1H3
InChIKeyJHKYIBKVSRYXHU-UHFFFAOYSA-N
XLogP1.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chlorobutanoyl fluoride?
The IUPAC name of 3-chlorobutanoyl fluoride (CID 100983316) is 3-chlorobutanoyl fluoride.
What is the SMILES notation for 3-chlorobutanoyl fluoride?
The canonical SMILES for 3-chlorobutanoyl fluoride is CC(Cl)CC(=O)F.
What is the InChIKey of 3-chlorobutanoyl fluoride?
The InChIKey is JHKYIBKVSRYXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClFO/c1-3(5)2-4(6)7/h3H,2H2,1H3.
What are the key properties of 3-chlorobutanoyl fluoride?
3-chlorobutanoyl fluoride has a molecular weight of 124.54 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorobutanoyl fluoride is sourced from PubChem (CID 100983316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).