2-chloro-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)ethanone

C7H8ClFO — CID 154655676

IUPAC2-chloro-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)ethanone
SMILESO=C(CCl)C12CC(F)(C1)C2
InChIInChI=1S/C7H8ClFO/c8-1-5(10)6-2-7(9,3-6)4-6/h1-4H2
InChIKeyDAJWJCTXCCNYFK-UHFFFAOYSA-N
MW162.59 g/mol
LogP1.69
Rot. Bonds2

About 2-chloro-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)ethanone

2-chloro-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)ethanone (PubChem CID 154655676) has the molecular formula C7H8ClFO and a molecular weight of 162.59 g/mol. Its IUPAC name is 2-chloro-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)ethanone
PubChem CID154655676
Molecular FormulaC7H8ClFO
Molecular Weight162.59 g/mol
Exact Mass162.02
IUPAC Name2-chloro-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)ethanone
SMILESO=C(CCl)C12CC(F)(C1)C2
InChIInChI=1S/C7H8ClFO/c8-1-5(10)6-2-7(9,3-6)4-6/h1-4H2
InChIKeyDAJWJCTXCCNYFK-UHFFFAOYSA-N
XLogP1.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.59
LogP ≤ 51.69
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-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)ethanone?
The IUPAC name of 2-chloro-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)ethanone (CID 154655676) is 2-chloro-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)ethanone.
What is the SMILES notation for 2-chloro-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)ethanone?
The canonical SMILES for 2-chloro-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)ethanone is O=C(CCl)C12CC(F)(C1)C2.
What is the InChIKey of 2-chloro-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)ethanone?
The InChIKey is DAJWJCTXCCNYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClFO/c8-1-5(10)6-2-7(9,3-6)4-6/h1-4H2.
What are the key properties of 2-chloro-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)ethanone?
2-chloro-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)ethanone has a molecular weight of 162.59 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)ethanone is sourced from PubChem (CID 154655676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).