6-bicyclo[3.1.0]hexanyl-(2,3,4-trifluorophenyl)methanone

C13H11F3O — CID 114971689

IUPAC6-bicyclo[3.1.0]hexanyl-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1F)C1C2CCCC21
InChIInChI=1S/C13H11F3O/c14-9-5-4-8(11(15)12(9)16)13(17)10-6-2-1-3-7(6)10/h4-7,10H,1-3H2
InChIKeyKQZLQECHWHRQMO-UHFFFAOYSA-N
MW240.22 g/mol
LogP3.33
Rot. Bonds2

About 6-bicyclo[3.1.0]hexanyl-(2,3,4-trifluorophenyl)methanone

6-bicyclo[3.1.0]hexanyl-(2,3,4-trifluorophenyl)methanone (PubChem CID 114971689) has the molecular formula C13H11F3O and a molecular weight of 240.22 g/mol. Its IUPAC name is 6-bicyclo[3.1.0]hexanyl-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Name6-bicyclo[3.1.0]hexanyl-(2,3,4-trifluorophenyl)methanone
PubChem CID114971689
Molecular FormulaC13H11F3O
Molecular Weight240.22 g/mol
Exact Mass240.08
IUPAC Name6-bicyclo[3.1.0]hexanyl-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1F)C1C2CCCC21
InChIInChI=1S/C13H11F3O/c14-9-5-4-8(11(15)12(9)16)13(17)10-6-2-1-3-7(6)10/h4-7,10H,1-3H2
InChIKeyKQZLQECHWHRQMO-UHFFFAOYSA-N
XLogP3.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bicyclo[3.1.0]hexanyl-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of 6-bicyclo[3.1.0]hexanyl-(2,3,4-trifluorophenyl)methanone (CID 114971689) is 6-bicyclo[3.1.0]hexanyl-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for 6-bicyclo[3.1.0]hexanyl-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for 6-bicyclo[3.1.0]hexanyl-(2,3,4-trifluorophenyl)methanone is O=C(c1ccc(F)c(F)c1F)C1C2CCCC21.
What is the InChIKey of 6-bicyclo[3.1.0]hexanyl-(2,3,4-trifluorophenyl)methanone?
The InChIKey is KQZLQECHWHRQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O/c14-9-5-4-8(11(15)12(9)16)13(17)10-6-2-1-3-7(6)10/h4-7,10H,1-3H2.
What are the key properties of 6-bicyclo[3.1.0]hexanyl-(2,3,4-trifluorophenyl)methanone?
6-bicyclo[3.1.0]hexanyl-(2,3,4-trifluorophenyl)methanone has a molecular weight of 240.22 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bicyclo[3.1.0]hexanyl-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 114971689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).