1-ethenyl-8-fluoro-6-methyl-3-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)-5,6-dihydro-1-benzazocin-2-imine

C20H24F4N4 — CID 123360892

IUPAC1-ethenyl-8-fluoro-6-methyl-3-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)-5,6-dihydro-1-benzazocin-2-imine
SMILES[H]/N=C1/C(N2CCN(C)CC2)=CCC(C)c2cc(F)c(C(F)(F)F)cc2N1C=C
InChIInChI=1S/C20H24F4N4/c1-4-28-18-12-15(20(22,23)24)16(21)11-14(18)13(2)5-6-17(19(28)25)27-9-7-26(3)8-10-27/h4,6,11-13,25H,1,5,7-10H2,2-3H3/b17-6?,25-19-
InChIKeyRQJOGGSDFKXMRT-WVVCYJLOSA-N
MW396.43 g/mol
LogP4.41
Rot. Bonds2

About 1-ethenyl-8-fluoro-6-methyl-3-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)-5,6-dihydro-1-benzazocin-2-imine

1-ethenyl-8-fluoro-6-methyl-3-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)-5,6-dihydro-1-benzazocin-2-imine (PubChem CID 123360892) has the molecular formula C20H24F4N4 and a molecular weight of 396.43 g/mol. Its IUPAC name is 1-ethenyl-8-fluoro-6-methyl-3-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)-5,6-dihydro-1-benzazocin-2-imine.

Molecular Properties

Compound Name1-ethenyl-8-fluoro-6-methyl-3-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)-5,6-dihydro-1-benzazocin-2-imine
PubChem CID123360892
Molecular FormulaC20H24F4N4
Molecular Weight396.43 g/mol
Exact Mass396.19
IUPAC Name1-ethenyl-8-fluoro-6-methyl-3-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)-5,6-dihydro-1-benzazocin-2-imine
SMILES[H]/N=C1/C(N2CCN(C)CC2)=CCC(C)c2cc(F)c(C(F)(F)F)cc2N1C=C
InChIInChI=1S/C20H24F4N4/c1-4-28-18-12-15(20(22,23)24)16(21)11-14(18)13(2)5-6-17(19(28)25)27-9-7-26(3)8-10-27/h4,6,11-13,25H,1,5,7-10H2,2-3H3/b17-6?,25-19-
InChIKeyRQJOGGSDFKXMRT-WVVCYJLOSA-N
XLogP4.41
TPSA33.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-8-methyl-6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)-8,9-dihydro-[1,3]diazepino[1,2-a]quinoxaline
CID 91486468
4,10,12-trimethyl-7-(4-methylpiperazin-1-yl)-14-(trifluoromethyl)-4,5-diaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(11),2,5,7,12,14-hexaene
CID 123887023
(E)-[(9Z)-1-fluoro-7,12-dimethyl-9-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-6,7,11,12-tetrahydro-5H-benzo[10]annulen-8-ylidene]hydrazine
CID 123882235
N-ethyl-13-fluoro-4,10-dimethyl-N-pentyl-14-(trifluoromethyl)-2,3,5-triazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,7,11,13-hexaen-7-amine
CID 123504334
10,12-dimethyl-7-(4-methylpiperazin-1-yl)-14-(trifluoromethyl)-2,4,5-triazatricyclo[9.4.0.02,6]pentadeca-1(11),3,5,7,12,14-hexaene
CID 123801240
14-ethyl-8-methyl-11-(4-methylpiperazin-1-yl)-1-azatricyclo[10.4.0.02,7]hexadeca-2(7),3,5,10,12,15-hexaene-4-carbonitrile
CID 123617308
14-chloro-10-methyl-7-(4-methylpiperazin-1-yl)-3-oxa-5-azatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),4,7,12,14-hexaene
CID 90841400
14-chloro-4,10-dimethyl-7-(4-methylpiperazin-1-yl)-3-oxa-5-azatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),4,7,12,14-hexaene
CID 123939887
[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]methanamine
CID 43320822
1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4-methylpiperazine
CID 107078953
1-methyl-3-[4-methyl-2-(trifluoromethyl)phenyl]imidazolidine
CID 131995664
4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzoyl chloride
CID 154686719

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-8-fluoro-6-methyl-3-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)-5,6-dihydro-1-benzazocin-2-imine?
The IUPAC name of 1-ethenyl-8-fluoro-6-methyl-3-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)-5,6-dihydro-1-benzazocin-2-imine (CID 123360892) is 1-ethenyl-8-fluoro-6-methyl-3-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)-5,6-dihydro-1-benzazocin-2-imine.
What is the SMILES notation for 1-ethenyl-8-fluoro-6-methyl-3-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)-5,6-dihydro-1-benzazocin-2-imine?
The canonical SMILES for 1-ethenyl-8-fluoro-6-methyl-3-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)-5,6-dihydro-1-benzazocin-2-imine is [H]/N=C1/C(N2CCN(C)CC2)=CCC(C)c2cc(F)c(C(F)(F)F)cc2N1C=C.
What is the InChIKey of 1-ethenyl-8-fluoro-6-methyl-3-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)-5,6-dihydro-1-benzazocin-2-imine?
The InChIKey is RQJOGGSDFKXMRT-WVVCYJLOSA-N. The full InChI is InChI=1S/C20H24F4N4/c1-4-28-18-12-15(20(22,23)24)16(21)11-14(18)13(2)5-6-17(19(28)25)27-9-7-26(3)8-10-27/h4,6,11-13,25H,1,5,7-10H2,2-3H3/b17-6?,25-19-.
What are the key properties of 1-ethenyl-8-fluoro-6-methyl-3-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)-5,6-dihydro-1-benzazocin-2-imine?
1-ethenyl-8-fluoro-6-methyl-3-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)-5,6-dihydro-1-benzazocin-2-imine has a molecular weight of 396.43 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-8-fluoro-6-methyl-3-(4-methylpiperazin-1-yl)-9-(trifluoromethyl)-5,6-dihydro-1-benzazocin-2-imine is sourced from PubChem (CID 123360892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).