1-(3-bicyclo[3.1.0]hexanyl)-2-chloro-2-(4-fluorophenyl)ethanone

C14H14ClFO — CID 81242965

IUPAC1-(3-bicyclo[3.1.0]hexanyl)-2-chloro-2-(4-fluorophenyl)ethanone
SMILESO=C(C1CC2CC2C1)C(Cl)c1ccc(F)cc1
InChIInChI=1S/C14H14ClFO/c15-13(8-1-3-12(16)4-2-8)14(17)11-6-9-5-10(9)7-11/h1-4,9-11,13H,5-7H2
InChIKeyUXKCERFSTMLYDC-UHFFFAOYSA-N
MW252.72 g/mol
LogP3.72
Rot. Bonds3

About 1-(3-bicyclo[3.1.0]hexanyl)-2-chloro-2-(4-fluorophenyl)ethanone

1-(3-bicyclo[3.1.0]hexanyl)-2-chloro-2-(4-fluorophenyl)ethanone (PubChem CID 81242965) has the molecular formula C14H14ClFO and a molecular weight of 252.72 g/mol. Its IUPAC name is 1-(3-bicyclo[3.1.0]hexanyl)-2-chloro-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-(3-bicyclo[3.1.0]hexanyl)-2-chloro-2-(4-fluorophenyl)ethanone
PubChem CID81242965
Molecular FormulaC14H14ClFO
Molecular Weight252.72 g/mol
Exact Mass252.07
IUPAC Name1-(3-bicyclo[3.1.0]hexanyl)-2-chloro-2-(4-fluorophenyl)ethanone
SMILESO=C(C1CC2CC2C1)C(Cl)c1ccc(F)cc1
InChIInChI=1S/C14H14ClFO/c15-13(8-1-3-12(16)4-2-8)14(17)11-6-9-5-10(9)7-11/h1-4,9-11,13H,5-7H2
InChIKeyUXKCERFSTMLYDC-UHFFFAOYSA-N
XLogP3.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.72
LogP ≤ 53.72
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 1-(3-bicyclo[3.1.0]hexanyl)-2-chloro-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-(3-bicyclo[3.1.0]hexanyl)-2-chloro-2-(4-fluorophenyl)ethanone (CID 81242965) is 1-(3-bicyclo[3.1.0]hexanyl)-2-chloro-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-(3-bicyclo[3.1.0]hexanyl)-2-chloro-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-(3-bicyclo[3.1.0]hexanyl)-2-chloro-2-(4-fluorophenyl)ethanone is O=C(C1CC2CC2C1)C(Cl)c1ccc(F)cc1.
What is the InChIKey of 1-(3-bicyclo[3.1.0]hexanyl)-2-chloro-2-(4-fluorophenyl)ethanone?
The InChIKey is UXKCERFSTMLYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFO/c15-13(8-1-3-12(16)4-2-8)14(17)11-6-9-5-10(9)7-11/h1-4,9-11,13H,5-7H2.
What are the key properties of 1-(3-bicyclo[3.1.0]hexanyl)-2-chloro-2-(4-fluorophenyl)ethanone?
1-(3-bicyclo[3.1.0]hexanyl)-2-chloro-2-(4-fluorophenyl)ethanone has a molecular weight of 252.72 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bicyclo[3.1.0]hexanyl)-2-chloro-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 81242965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).