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

C4H2ClF3O — CID 57233396

IUPAC4-chloro-2,2,3-trifluorocyclobutan-1-one
SMILESO=C1C(Cl)C(F)C1(F)F
InChIInChI=1S/C4H2ClF3O/c5-1-2(6)4(7,8)3(1)9/h1-2H
InChIKeyJCIRMPPRBXJPDU-UHFFFAOYSA-N
MW158.51 g/mol
LogP1.15
Rot. Bonds

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

4-chloro-2,2,3-trifluorocyclobutan-1-one (PubChem CID 57233396) has the molecular formula C4H2ClF3O and a molecular weight of 158.51 g/mol. Its IUPAC name is 4-chloro-2,2,3-trifluorocyclobutan-1-one.

Molecular Properties

Compound Name4-chloro-2,2,3-trifluorocyclobutan-1-one
PubChem CID57233396
Molecular FormulaC4H2ClF3O
Molecular Weight158.51 g/mol
Exact Mass157.97
IUPAC Name4-chloro-2,2,3-trifluorocyclobutan-1-one
SMILESO=C1C(Cl)C(F)C1(F)F
InChIInChI=1S/C4H2ClF3O/c5-1-2(6)4(7,8)3(1)9/h1-2H
InChIKeyJCIRMPPRBXJPDU-UHFFFAOYSA-N
XLogP1.15
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 ≤ 51.15
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 4-chloro-2,2,3-trifluorocyclobutan-1-one?
The IUPAC name of 4-chloro-2,2,3-trifluorocyclobutan-1-one (CID 57233396) is 4-chloro-2,2,3-trifluorocyclobutan-1-one.
What is the SMILES notation for 4-chloro-2,2,3-trifluorocyclobutan-1-one?
The canonical SMILES for 4-chloro-2,2,3-trifluorocyclobutan-1-one is O=C1C(Cl)C(F)C1(F)F.
What is the InChIKey of 4-chloro-2,2,3-trifluorocyclobutan-1-one?
The InChIKey is JCIRMPPRBXJPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2ClF3O/c5-1-2(6)4(7,8)3(1)9/h1-2H.
What are the key properties of 4-chloro-2,2,3-trifluorocyclobutan-1-one?
4-chloro-2,2,3-trifluorocyclobutan-1-one has a molecular weight of 158.51 g/mol, XLogP of 1.15, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,2,3-trifluorocyclobutan-1-one is sourced from PubChem (CID 57233396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).