8-[4-fluoro-3-(trifluoromethyl)phenyl]-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-imine

C23H24F4N4 — CID 123775631

IUPAC8-[4-fluoro-3-(trifluoromethyl)phenyl]-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-imine
SMILES[H]/N=C1\C=C(c2ccc(F)c(C(F)(F)F)c2)C(C)CC=C2C=CC(N3CCNCC3)=CN21
InChIInChI=1S/C23H24F4N4/c1-15-2-4-17-5-6-18(30-10-8-29-9-11-30)14-31(17)22(28)13-19(15)16-3-7-21(24)20(12-16)23(25,26)27/h3-7,12-15,28-29H,2,8-11H2,1H3/b17-4?,19-13?,28-22+
InChIKeyHXFNJZGLNWSDAY-WZYBFPHESA-N
MW432.47 g/mol
LogP4.75
Rot. Bonds2

About 8-[4-fluoro-3-(trifluoromethyl)phenyl]-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-imine

8-[4-fluoro-3-(trifluoromethyl)phenyl]-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-imine (PubChem CID 123775631) has the molecular formula C23H24F4N4 and a molecular weight of 432.47 g/mol. Its IUPAC name is 8-[4-fluoro-3-(trifluoromethyl)phenyl]-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-imine.

Molecular Properties

Compound Name8-[4-fluoro-3-(trifluoromethyl)phenyl]-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-imine
PubChem CID123775631
Molecular FormulaC23H24F4N4
Molecular Weight432.47 g/mol
Exact Mass432.19
IUPAC Name8-[4-fluoro-3-(trifluoromethyl)phenyl]-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-imine
SMILES[H]/N=C1\C=C(c2ccc(F)c(C(F)(F)F)c2)C(C)CC=C2C=CC(N3CCNCC3)=CN21
InChIInChI=1S/C23H24F4N4/c1-15-2-4-17-5-6-18(30-10-8-29-9-11-30)14-31(17)22(28)13-19(15)16-3-7-21(24)20(12-16)23(25,26)27/h3-7,12-15,28-29H,2,8-11H2,1H3/b17-4?,19-13?,28-22+
InChIKeyHXFNJZGLNWSDAY-WZYBFPHESA-N
XLogP4.75
TPSA42.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4-fluoro-3-(trifluoromethyl)phenyl]-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-imine?
The IUPAC name of 8-[4-fluoro-3-(trifluoromethyl)phenyl]-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-imine (CID 123775631) is 8-[4-fluoro-3-(trifluoromethyl)phenyl]-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-imine.
What is the SMILES notation for 8-[4-fluoro-3-(trifluoromethyl)phenyl]-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-imine?
The canonical SMILES for 8-[4-fluoro-3-(trifluoromethyl)phenyl]-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-imine is [H]/N=C1\C=C(c2ccc(F)c(C(F)(F)F)c2)C(C)CC=C2C=CC(N3CCNCC3)=CN21.
What is the InChIKey of 8-[4-fluoro-3-(trifluoromethyl)phenyl]-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-imine?
The InChIKey is HXFNJZGLNWSDAY-WZYBFPHESA-N. The full InChI is InChI=1S/C23H24F4N4/c1-15-2-4-17-5-6-18(30-10-8-29-9-11-30)14-31(17)22(28)13-19(15)16-3-7-21(24)20(12-16)23(25,26)27/h3-7,12-15,28-29H,2,8-11H2,1H3/b17-4?,19-13?,28-22+.
What are the key properties of 8-[4-fluoro-3-(trifluoromethyl)phenyl]-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-imine?
8-[4-fluoro-3-(trifluoromethyl)phenyl]-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-imine has a molecular weight of 432.47 g/mol, XLogP of 4.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-fluoro-3-(trifluoromethyl)phenyl]-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-imine is sourced from PubChem (CID 123775631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).