2-(3-chloro-4-fluorophenyl)-3-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

C17H24ClFN2 — CID 79916403

IUPAC2-(3-chloro-4-fluorophenyl)-3-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCC(C)C1CN2CCCCC2CN1c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H24ClFN2/c1-12(2)17-11-20-8-4-3-5-14(20)10-21(17)13-6-7-16(19)15(18)9-13/h6-7,9,12,14,17H,3-5,8,10-11H2,1-2H3
InChIKeyOBDJXOPGEIIYGQ-UHFFFAOYSA-N
MW310.84 g/mol
LogP4.18
Rot. Bonds2

About 2-(3-chloro-4-fluorophenyl)-3-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine

2-(3-chloro-4-fluorophenyl)-3-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (PubChem CID 79916403) has the molecular formula C17H24ClFN2 and a molecular weight of 310.84 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-3-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-3-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
PubChem CID79916403
Molecular FormulaC17H24ClFN2
Molecular Weight310.84 g/mol
Exact Mass310.16
IUPAC Name2-(3-chloro-4-fluorophenyl)-3-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
SMILESCC(C)C1CN2CCCCC2CN1c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H24ClFN2/c1-12(2)17-11-20-8-4-3-5-14(20)10-21(17)13-6-7-16(19)15(18)9-13/h6-7,9,12,14,17H,3-5,8,10-11H2,1-2H3
InChIKeyOBDJXOPGEIIYGQ-UHFFFAOYSA-N
XLogP4.18
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.84
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-3-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-3-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine (CID 79916403) is 2-(3-chloro-4-fluorophenyl)-3-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-3-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-3-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is CC(C)C1CN2CCCCC2CN1c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-3-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
The InChIKey is OBDJXOPGEIIYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClFN2/c1-12(2)17-11-20-8-4-3-5-14(20)10-21(17)13-6-7-16(19)15(18)9-13/h6-7,9,12,14,17H,3-5,8,10-11H2,1-2H3.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-3-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine?
2-(3-chloro-4-fluorophenyl)-3-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine has a molecular weight of 310.84 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-3-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine is sourced from PubChem (CID 79916403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).