2,2,4-trichloro-3,3,4-trifluorocyclobutan-1-one

C4Cl3F3O — CID 154384939

IUPAC2,2,4-trichloro-3,3,4-trifluorocyclobutan-1-one
SMILESO=C1C(F)(Cl)C(F)(F)C1(Cl)Cl
InChIInChI=1S/C4Cl3F3O/c5-2(6)1(11)3(7,8)4(2,9)10
InChIKeyKJBSSCNRJCISHG-UHFFFAOYSA-N
MW227.40 g/mol
LogP2.28
Rot. Bonds

About 2,2,4-trichloro-3,3,4-trifluorocyclobutan-1-one

2,2,4-trichloro-3,3,4-trifluorocyclobutan-1-one (PubChem CID 154384939) has the molecular formula C4Cl3F3O and a molecular weight of 227.40 g/mol. Its IUPAC name is 2,2,4-trichloro-3,3,4-trifluorocyclobutan-1-one.

Molecular Properties

Compound Name2,2,4-trichloro-3,3,4-trifluorocyclobutan-1-one
PubChem CID154384939
Molecular FormulaC4Cl3F3O
Molecular Weight227.40 g/mol
Exact Mass225.90
IUPAC Name2,2,4-trichloro-3,3,4-trifluorocyclobutan-1-one
SMILESO=C1C(F)(Cl)C(F)(F)C1(Cl)Cl
InChIInChI=1S/C4Cl3F3O/c5-2(6)1(11)3(7,8)4(2,9)10
InChIKeyKJBSSCNRJCISHG-UHFFFAOYSA-N
XLogP2.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.40
LogP ≤ 52.28
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

1,3,3-Trichloro-1,1,4,4,5,5,5-heptafluoropentan-2-one
CID 22407639
1,1,1-Trichloro-3,3,4,4,4-pentafluorobutan-2-one
CID 15916237
1,1-Dichloro-1,3,3,4,4,4-hexafluorobutan-2-one
CID 15916242
2,2-Dichloro-3,3,4,4-tetrafluorocyclobutan-1-one
CID 85941611
1,1,1-Trichloro-4,4,4-trifluorobutane-2,3-dione
CID 91051920
2-Chloro-2,3,3,4,4-pentafluorocyclobutan-1-one
CID 154083743
2-Pentanone, 1,1-dichloro-1,3,3,4,4,5,5,5-octafluoro-
CID 10968550
2-Chloro-2,3,3-Trifluorocyclobutanone
CID 45119088
3,3-Dichloro-2,2,4,4-tetrafluorocyclobutan-1-one
CID 154123146
3-Chloro-2,2,3,4,4-pentafluorocyclobutan-1-one
CID 160731078

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trichloro-3,3,4-trifluorocyclobutan-1-one?
The IUPAC name of 2,2,4-trichloro-3,3,4-trifluorocyclobutan-1-one (CID 154384939) is 2,2,4-trichloro-3,3,4-trifluorocyclobutan-1-one.
What is the SMILES notation for 2,2,4-trichloro-3,3,4-trifluorocyclobutan-1-one?
The canonical SMILES for 2,2,4-trichloro-3,3,4-trifluorocyclobutan-1-one is O=C1C(F)(Cl)C(F)(F)C1(Cl)Cl.
What is the InChIKey of 2,2,4-trichloro-3,3,4-trifluorocyclobutan-1-one?
The InChIKey is KJBSSCNRJCISHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4Cl3F3O/c5-2(6)1(11)3(7,8)4(2,9)10.
What are the key properties of 2,2,4-trichloro-3,3,4-trifluorocyclobutan-1-one?
2,2,4-trichloro-3,3,4-trifluorocyclobutan-1-one has a molecular weight of 227.40 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trichloro-3,3,4-trifluorocyclobutan-1-one is sourced from PubChem (CID 154384939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).