2-chloro-3,3-dimethyl-4-(2,2,2-trichloroethyl)cyclobutan-1-one

C8H10Cl4O — CID 5251347

IUPAC2-chloro-3,3-dimethyl-4-(2,2,2-trichloroethyl)cyclobutan-1-one
SMILESCC1(C)C(Cl)C(=O)C1CC(Cl)(Cl)Cl
InChIInChI=1S/C8H10Cl4O/c1-7(2)4(3-8(10,11)12)5(13)6(7)9/h4,6H,3H2,1-2H3
InChIKeySMISKVVLRWGLGK-UHFFFAOYSA-N
MW263.98 g/mol
LogP3.58
Rot. Bonds1

About 2-chloro-3,3-dimethyl-4-(2,2,2-trichloroethyl)cyclobutan-1-one

2-chloro-3,3-dimethyl-4-(2,2,2-trichloroethyl)cyclobutan-1-one (PubChem CID 5251347) has the molecular formula C8H10Cl4O and a molecular weight of 263.98 g/mol. Its IUPAC name is 2-chloro-3,3-dimethyl-4-(2,2,2-trichloroethyl)cyclobutan-1-one.

Molecular Properties

Compound Name2-chloro-3,3-dimethyl-4-(2,2,2-trichloroethyl)cyclobutan-1-one
PubChem CID5251347
Molecular FormulaC8H10Cl4O
Molecular Weight263.98 g/mol
Exact Mass261.95
IUPAC Name2-chloro-3,3-dimethyl-4-(2,2,2-trichloroethyl)cyclobutan-1-one
SMILESCC1(C)C(Cl)C(=O)C1CC(Cl)(Cl)Cl
InChIInChI=1S/C8H10Cl4O/c1-7(2)4(3-8(10,11)12)5(13)6(7)9/h4,6H,3H2,1-2H3
InChIKeySMISKVVLRWGLGK-UHFFFAOYSA-N
XLogP3.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.98
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-ethyl-3,3-dimethylcyclobutan-1-one
CID 21431849
4-hydroxy-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclobutan-1-one
CID 13089776
2-chloro-4-(2,2-dichloroethenyl)-3,3-dimethylcyclobutan-1-one
CID 12587233
2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carbonyl chloride
CID 12901011
cis-(1S,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid;hydrochloride
CID 70378229
trans-(4R,6R)-4,6-dichloro-5,5-dimethyl-2-pentanoylcyclohexane-1,3-dione
CID 98392613
trans-methyl (1R,3S)-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylate
CID 12607838
(1R,3S,5R)-3-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-2-one
CID 142037273
(1S,2S,4R,5S)-2,4-dichloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 98100366
trans-(2S,6S)-2,6-dichloro-4,4-dimethylcyclohexan-1-one
CID 130863746
(3R,4R)-3-chloro-4-ethyl-4-methyloxetan-2-one
CID 130935409
(2S,4R,5S)-4-chloro-2-ethyl-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 131053691

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,3-dimethyl-4-(2,2,2-trichloroethyl)cyclobutan-1-one?
The IUPAC name of 2-chloro-3,3-dimethyl-4-(2,2,2-trichloroethyl)cyclobutan-1-one (CID 5251347) is 2-chloro-3,3-dimethyl-4-(2,2,2-trichloroethyl)cyclobutan-1-one.
What is the SMILES notation for 2-chloro-3,3-dimethyl-4-(2,2,2-trichloroethyl)cyclobutan-1-one?
The canonical SMILES for 2-chloro-3,3-dimethyl-4-(2,2,2-trichloroethyl)cyclobutan-1-one is CC1(C)C(Cl)C(=O)C1CC(Cl)(Cl)Cl.
What is the InChIKey of 2-chloro-3,3-dimethyl-4-(2,2,2-trichloroethyl)cyclobutan-1-one?
The InChIKey is SMISKVVLRWGLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl4O/c1-7(2)4(3-8(10,11)12)5(13)6(7)9/h4,6H,3H2,1-2H3.
What are the key properties of 2-chloro-3,3-dimethyl-4-(2,2,2-trichloroethyl)cyclobutan-1-one?
2-chloro-3,3-dimethyl-4-(2,2,2-trichloroethyl)cyclobutan-1-one has a molecular weight of 263.98 g/mol, XLogP of 3.58, 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-4-(2,2,2-trichloroethyl)cyclobutan-1-one is sourced from PubChem (CID 5251347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).