5-chloro-6-(3,3-difluorocyclobutyl)cyclohex-4-ene-1,3-dione

C10H9ClF2O2 — CID 161357854

IUPAC5-chloro-6-(3,3-difluorocyclobutyl)cyclohex-4-ene-1,3-dione
SMILESO=C1C=C(Cl)C(C2CC(F)(F)C2)C(=O)C1
InChIInChI=1S/C10H9ClF2O2/c11-7-1-6(14)2-8(15)9(7)5-3-10(12,13)4-5/h1,5,9H,2-4H2
InChIKeyVOTXOIAZJAKTRE-UHFFFAOYSA-N
MW234.63 g/mol
LogP2.31
Rot. Bonds1

About 5-chloro-6-(3,3-difluorocyclobutyl)cyclohex-4-ene-1,3-dione

5-chloro-6-(3,3-difluorocyclobutyl)cyclohex-4-ene-1,3-dione (PubChem CID 161357854) has the molecular formula C10H9ClF2O2 and a molecular weight of 234.63 g/mol. Its IUPAC name is 5-chloro-6-(3,3-difluorocyclobutyl)cyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name5-chloro-6-(3,3-difluorocyclobutyl)cyclohex-4-ene-1,3-dione
PubChem CID161357854
Molecular FormulaC10H9ClF2O2
Molecular Weight234.63 g/mol
Exact Mass234.03
IUPAC Name5-chloro-6-(3,3-difluorocyclobutyl)cyclohex-4-ene-1,3-dione
SMILESO=C1C=C(Cl)C(C2CC(F)(F)C2)C(=O)C1
InChIInChI=1S/C10H9ClF2O2/c11-7-1-6(14)2-8(15)9(7)5-3-10(12,13)4-5/h1,5,9H,2-4H2
InChIKeyVOTXOIAZJAKTRE-UHFFFAOYSA-N
XLogP2.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.63
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(3,3-difluorocyclobutyl)cyclohex-4-ene-1,3-dione?
The IUPAC name of 5-chloro-6-(3,3-difluorocyclobutyl)cyclohex-4-ene-1,3-dione (CID 161357854) is 5-chloro-6-(3,3-difluorocyclobutyl)cyclohex-4-ene-1,3-dione.
What is the SMILES notation for 5-chloro-6-(3,3-difluorocyclobutyl)cyclohex-4-ene-1,3-dione?
The canonical SMILES for 5-chloro-6-(3,3-difluorocyclobutyl)cyclohex-4-ene-1,3-dione is O=C1C=C(Cl)C(C2CC(F)(F)C2)C(=O)C1.
What is the InChIKey of 5-chloro-6-(3,3-difluorocyclobutyl)cyclohex-4-ene-1,3-dione?
The InChIKey is VOTXOIAZJAKTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF2O2/c11-7-1-6(14)2-8(15)9(7)5-3-10(12,13)4-5/h1,5,9H,2-4H2.
What are the key properties of 5-chloro-6-(3,3-difluorocyclobutyl)cyclohex-4-ene-1,3-dione?
5-chloro-6-(3,3-difluorocyclobutyl)cyclohex-4-ene-1,3-dione has a molecular weight of 234.63 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(3,3-difluorocyclobutyl)cyclohex-4-ene-1,3-dione is sourced from PubChem (CID 161357854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).