2-chloro-3,3-dimethyl-2-(2,2,2-tribromoethyl)cyclobutan-1-one

C8H10Br3ClO — CID 12587223

IUPAC2-chloro-3,3-dimethyl-2-(2,2,2-tribromoethyl)cyclobutan-1-one
SMILESCC1(C)CC(=O)C1(Cl)CC(Br)(Br)Br
InChIInChI=1S/C8H10Br3ClO/c1-6(2)3-5(13)7(6,12)4-8(9,10)11/h3-4H2,1-2H3
InChIKeyHOWYBOVDPRGKKR-UHFFFAOYSA-N
MW397.33 g/mol
LogP4.19
Rot. Bonds1

About 2-chloro-3,3-dimethyl-2-(2,2,2-tribromoethyl)cyclobutan-1-one

2-chloro-3,3-dimethyl-2-(2,2,2-tribromoethyl)cyclobutan-1-one (PubChem CID 12587223) has the molecular formula C8H10Br3ClO and a molecular weight of 397.33 g/mol. Its IUPAC name is 2-chloro-3,3-dimethyl-2-(2,2,2-tribromoethyl)cyclobutan-1-one.

Molecular Properties

Compound Name2-chloro-3,3-dimethyl-2-(2,2,2-tribromoethyl)cyclobutan-1-one
PubChem CID12587223
Molecular FormulaC8H10Br3ClO
Molecular Weight397.33 g/mol
Exact Mass393.80
IUPAC Name2-chloro-3,3-dimethyl-2-(2,2,2-tribromoethyl)cyclobutan-1-one
SMILESCC1(C)CC(=O)C1(Cl)CC(Br)(Br)Br
InChIInChI=1S/C8H10Br3ClO/c1-6(2)3-5(13)7(6,12)4-8(9,10)11/h3-4H2,1-2H3
InChIKeyHOWYBOVDPRGKKR-UHFFFAOYSA-N
XLogP4.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,3-dimethyl-2-(2,2,2-tribromoethyl)cyclobutan-1-one?
The IUPAC name of 2-chloro-3,3-dimethyl-2-(2,2,2-tribromoethyl)cyclobutan-1-one (CID 12587223) is 2-chloro-3,3-dimethyl-2-(2,2,2-tribromoethyl)cyclobutan-1-one.
What is the SMILES notation for 2-chloro-3,3-dimethyl-2-(2,2,2-tribromoethyl)cyclobutan-1-one?
The canonical SMILES for 2-chloro-3,3-dimethyl-2-(2,2,2-tribromoethyl)cyclobutan-1-one is CC1(C)CC(=O)C1(Cl)CC(Br)(Br)Br.
What is the InChIKey of 2-chloro-3,3-dimethyl-2-(2,2,2-tribromoethyl)cyclobutan-1-one?
The InChIKey is HOWYBOVDPRGKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Br3ClO/c1-6(2)3-5(13)7(6,12)4-8(9,10)11/h3-4H2,1-2H3.
What are the key properties of 2-chloro-3,3-dimethyl-2-(2,2,2-tribromoethyl)cyclobutan-1-one?
2-chloro-3,3-dimethyl-2-(2,2,2-tribromoethyl)cyclobutan-1-one has a molecular weight of 397.33 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,3-dimethyl-2-(2,2,2-tribromoethyl)cyclobutan-1-one is sourced from PubChem (CID 12587223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).