3-(4-chloro-3-fluorocyclohexyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazine

C12H21ClFN3 — CID 166586154

IUPAC3-(4-chloro-3-fluorocyclohexyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazine
SMILESFC1CC(C2CNC3CNCCN32)CCC1Cl
InChIInChI=1S/C12H21ClFN3/c13-9-2-1-8(5-10(9)14)11-6-16-12-7-15-3-4-17(11)12/h8-12,15-16H,1-7H2
InChIKeyHKALOMXJSOALGW-UHFFFAOYSA-N
MW261.77 g/mol
LogP0.94
Rot. Bonds1

About 3-(4-chloro-3-fluorocyclohexyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazine

3-(4-chloro-3-fluorocyclohexyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazine (PubChem CID 166586154) has the molecular formula C12H21ClFN3 and a molecular weight of 261.77 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorocyclohexyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazine.

Molecular Properties

Compound Name3-(4-chloro-3-fluorocyclohexyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazine
PubChem CID166586154
Molecular FormulaC12H21ClFN3
Molecular Weight261.77 g/mol
Exact Mass261.14
IUPAC Name3-(4-chloro-3-fluorocyclohexyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazine
SMILESFC1CC(C2CNC3CNCCN32)CCC1Cl
InChIInChI=1S/C12H21ClFN3/c13-9-2-1-8(5-10(9)14)11-6-16-12-7-15-3-4-17(11)12/h8-12,15-16H,1-7H2
InChIKeyHKALOMXJSOALGW-UHFFFAOYSA-N
XLogP0.94
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.77
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-(4-chloro-3-fluorocyclohexyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazine?
The IUPAC name of 3-(4-chloro-3-fluorocyclohexyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazine (CID 166586154) is 3-(4-chloro-3-fluorocyclohexyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazine.
What is the SMILES notation for 3-(4-chloro-3-fluorocyclohexyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazine?
The canonical SMILES for 3-(4-chloro-3-fluorocyclohexyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazine is FC1CC(C2CNC3CNCCN32)CCC1Cl.
What is the InChIKey of 3-(4-chloro-3-fluorocyclohexyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazine?
The InChIKey is HKALOMXJSOALGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClFN3/c13-9-2-1-8(5-10(9)14)11-6-16-12-7-15-3-4-17(11)12/h8-12,15-16H,1-7H2.
What are the key properties of 3-(4-chloro-3-fluorocyclohexyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazine?
3-(4-chloro-3-fluorocyclohexyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazine has a molecular weight of 261.77 g/mol, XLogP of 0.94, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorocyclohexyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyrazine is sourced from PubChem (CID 166586154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).