2-chloro-2,3,3-trifluorocyclobutan-1-one

C4H2ClF3O — CID 45119088

IUPAC2-chloro-2,3,3-trifluorocyclobutan-1-one
SMILESO=C1CC(F)(F)C1(F)Cl
InChIInChI=1S/C4H2ClF3O/c5-4(8)2(9)1-3(4,6)7/h1H2
InChIKeyCSYMEKADUPIVSG-UHFFFAOYSA-N
MW158.51 g/mol
LogP1.50
Rot. Bonds

About 2-chloro-2,3,3-trifluorocyclobutan-1-one

2-chloro-2,3,3-trifluorocyclobutan-1-one (PubChem CID 45119088) has the molecular formula C4H2ClF3O and a molecular weight of 158.51 g/mol. Its IUPAC name is 2-chloro-2,3,3-trifluorocyclobutan-1-one.

Molecular Properties

Compound Name2-chloro-2,3,3-trifluorocyclobutan-1-one
PubChem CID45119088
Molecular FormulaC4H2ClF3O
Molecular Weight158.51 g/mol
Exact Mass157.97
IUPAC Name2-chloro-2,3,3-trifluorocyclobutan-1-one
SMILESO=C1CC(F)(F)C1(F)Cl
InChIInChI=1S/C4H2ClF3O/c5-4(8)2(9)1-3(4,6)7/h1H2
InChIKeyCSYMEKADUPIVSG-UHFFFAOYSA-N
XLogP1.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.51
LogP ≤ 51.50
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

4-Chloro-2,2,3-trifluorocyclobutan-1-one
CID 57233396
2-Chloro-2,3,3,4,4-pentafluorocyclobutan-1-one
CID 154083743
2,2,4-Trichloro-3,3,4-trifluorocyclobutan-1-one
CID 154384939
3-Chloro-2,2,3,4,4-pentafluorocyclobutan-1-one
CID 160731078

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2,3,3-trifluorocyclobutan-1-one?
The IUPAC name of 2-chloro-2,3,3-trifluorocyclobutan-1-one (CID 45119088) is 2-chloro-2,3,3-trifluorocyclobutan-1-one.
What is the SMILES notation for 2-chloro-2,3,3-trifluorocyclobutan-1-one?
The canonical SMILES for 2-chloro-2,3,3-trifluorocyclobutan-1-one is O=C1CC(F)(F)C1(F)Cl.
What is the InChIKey of 2-chloro-2,3,3-trifluorocyclobutan-1-one?
The InChIKey is CSYMEKADUPIVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2ClF3O/c5-4(8)2(9)1-3(4,6)7/h1H2.
What are the key properties of 2-chloro-2,3,3-trifluorocyclobutan-1-one?
2-chloro-2,3,3-trifluorocyclobutan-1-one has a molecular weight of 158.51 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2,3,3-trifluorocyclobutan-1-one is sourced from PubChem (CID 45119088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).