4-(2-chloro-6-fluorophenyl)but-3-en-2-one

C10H8ClFO — CID 596099

IUPAC4-(2-chloro-6-fluorophenyl)but-3-en-2-one
SMILESCC(=O)C=Cc1c(F)cccc1Cl
InChIInChI=1S/C10H8ClFO/c1-7(13)5-6-8-9(11)3-2-4-10(8)12/h2-6H,1H3
InChIKeyVZRBDBXFAKDNDJ-UHFFFAOYSA-N
MW198.62 g/mol
LogP3.08
Rot. Bonds2

About 4-(2-chloro-6-fluorophenyl)but-3-en-2-one

4-(2-chloro-6-fluorophenyl)but-3-en-2-one (PubChem CID 596099) has the molecular formula C10H8ClFO and a molecular weight of 198.62 g/mol. Its IUPAC name is 4-(2-chloro-6-fluorophenyl)but-3-en-2-one.

Molecular Properties

Compound Name4-(2-chloro-6-fluorophenyl)but-3-en-2-one
PubChem CID596099
Molecular FormulaC10H8ClFO
Molecular Weight198.62 g/mol
Exact Mass198.02
IUPAC Name4-(2-chloro-6-fluorophenyl)but-3-en-2-one
SMILESCC(=O)C=Cc1c(F)cccc1Cl
InChIInChI=1S/C10H8ClFO/c1-7(13)5-6-8-9(11)3-2-4-10(8)12/h2-6H,1H3
InChIKeyVZRBDBXFAKDNDJ-UHFFFAOYSA-N
XLogP3.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.62
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluorophenyl)but-3-en-2-one?
The IUPAC name of 4-(2-chloro-6-fluorophenyl)but-3-en-2-one (CID 596099) is 4-(2-chloro-6-fluorophenyl)but-3-en-2-one.
What is the SMILES notation for 4-(2-chloro-6-fluorophenyl)but-3-en-2-one?
The canonical SMILES for 4-(2-chloro-6-fluorophenyl)but-3-en-2-one is CC(=O)C=Cc1c(F)cccc1Cl.
What is the InChIKey of 4-(2-chloro-6-fluorophenyl)but-3-en-2-one?
The InChIKey is VZRBDBXFAKDNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFO/c1-7(13)5-6-8-9(11)3-2-4-10(8)12/h2-6H,1H3.
What are the key properties of 4-(2-chloro-6-fluorophenyl)but-3-en-2-one?
4-(2-chloro-6-fluorophenyl)but-3-en-2-one has a molecular weight of 198.62 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-fluorophenyl)but-3-en-2-one is sourced from PubChem (CID 596099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).