7-ethenyl-9,11-difluoro-2,6,6,7-tetramethyl-8,10-bis(trifluoromethyl)-7aH-benzo[a]quinolizine

C21H19F8N — CID 162574829

IUPAC7-ethenyl-9,11-difluoro-2,6,6,7-tetramethyl-8,10-bis(trifluoromethyl)-7aH-benzo[a]quinolizine
SMILESC=CC1(C)C2C(=C3C=C(C)C=CN3C1(C)C)C(F)=C(C(F)(F)F)C(F)=C2C(F)(F)F
InChIInChI=1S/C21H19F8N/c1-6-19(5)13-12(11-9-10(2)7-8-30(11)18(19,3)4)16(22)15(21(27,28)29)17(23)14(13)20(24,25)26/h6-9,13H,1H2,2-5H3
InChIKeyGOHMFWXMLQPXQB-UHFFFAOYSA-N
MW437.37 g/mol
LogP7.20
Rot. Bonds1

About 7-ethenyl-9,11-difluoro-2,6,6,7-tetramethyl-8,10-bis(trifluoromethyl)-7aH-benzo[a]quinolizine

7-ethenyl-9,11-difluoro-2,6,6,7-tetramethyl-8,10-bis(trifluoromethyl)-7aH-benzo[a]quinolizine (PubChem CID 162574829) has the molecular formula C21H19F8N and a molecular weight of 437.37 g/mol. Its IUPAC name is 7-ethenyl-9,11-difluoro-2,6,6,7-tetramethyl-8,10-bis(trifluoromethyl)-7aH-benzo[a]quinolizine.

Molecular Properties

Compound Name7-ethenyl-9,11-difluoro-2,6,6,7-tetramethyl-8,10-bis(trifluoromethyl)-7aH-benzo[a]quinolizine
PubChem CID162574829
Molecular FormulaC21H19F8N
Molecular Weight437.37 g/mol
Exact Mass437.14
IUPAC Name7-ethenyl-9,11-difluoro-2,6,6,7-tetramethyl-8,10-bis(trifluoromethyl)-7aH-benzo[a]quinolizine
SMILESC=CC1(C)C2C(=C3C=C(C)C=CN3C1(C)C)C(F)=C(C(F)(F)F)C(F)=C2C(F)(F)F
InChIInChI=1S/C21H19F8N/c1-6-19(5)13-12(11-9-10(2)7-8-30(11)18(19,3)4)16(22)15(21(27,28)29)17(23)14(13)20(24,25)26/h6-9,13H,1H2,2-5H3
InChIKeyGOHMFWXMLQPXQB-UHFFFAOYSA-N
XLogP7.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.37
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-ethenyl-9,11-difluoro-2,6,6,7-tetramethyl-8,10-bis(trifluoromethyl)-7aH-benzo[a]quinolizine with MolForge

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Related Compounds

1,2,4,4-Tetramethyl-1-(4-methylcyclohexa-1,3-dien-1-yl)-3-(3,3,3-trifluoroprop-1-en-2-yl)-2,3-dihydropyridin-1-ium
CID 123826438
4-tert-butyl-1-[(4E,6Z)-4-(1,1-difluoroethyl)-3-methylideneocta-1,4,6-trien-2-yl]piperidine
CID 170229587
11,11-Diethyl-14-fluoro-5-(trifluoromethyl)-7-azatricyclo[10.4.0.02,7]hexadeca-1,3,5,12,14-pentaene
CID 162549812
2-[6-(3-Ethylpent-1-en-3-yl)-4-fluorocyclohexa-2,4-dien-1-ylidene]-1-methyl-5-(trifluoromethyl)pyridine
CID 162550411
7,7-Diethyl-8,10-bis(trifluoromethyl)-6,7a-dihydrobenzo[a]quinolizine
CID 162552090
6,6-Diethyl-8,10-bis(trifluoromethyl)-7,11-dihydrobenzo[a]quinolizine
CID 162569409
6,9,12,12,17-Pentamethyl-13,13-bis(trifluoromethyl)-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1,3,5,7,10,14(18),15-heptaene
CID 162573413
10-Fluoro-8-(trifluoromethyl)-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-3,7,9,11,13,15-hexaene
CID 162575710
3,16-Diethyl-16-methyl-12-(trifluoromethyl)-4-azapentacyclo[8.6.1.01,3.04,9.014,17]heptadeca-5,7,9,12,14(17)-pentaene
CID 162580074
9-Methylidene-1-propyl-7,7-bis(trifluoromethyl)-5,8-dihydrobenzo[de]quinoline
CID 162580745
2,5-Dimethyl-8-(trifluoromethyl)-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-3,7,9,11,13,15-hexaene
CID 162581799
7,7-Diethyl-15,15-difluoro-6-methylidene-5-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,8,10,13-pentaene
CID 162582251

Frequently Asked Questions

What is the IUPAC name of 7-ethenyl-9,11-difluoro-2,6,6,7-tetramethyl-8,10-bis(trifluoromethyl)-7aH-benzo[a]quinolizine?
The IUPAC name of 7-ethenyl-9,11-difluoro-2,6,6,7-tetramethyl-8,10-bis(trifluoromethyl)-7aH-benzo[a]quinolizine (CID 162574829) is 7-ethenyl-9,11-difluoro-2,6,6,7-tetramethyl-8,10-bis(trifluoromethyl)-7aH-benzo[a]quinolizine.
What is the SMILES notation for 7-ethenyl-9,11-difluoro-2,6,6,7-tetramethyl-8,10-bis(trifluoromethyl)-7aH-benzo[a]quinolizine?
The canonical SMILES for 7-ethenyl-9,11-difluoro-2,6,6,7-tetramethyl-8,10-bis(trifluoromethyl)-7aH-benzo[a]quinolizine is C=CC1(C)C2C(=C3C=C(C)C=CN3C1(C)C)C(F)=C(C(F)(F)F)C(F)=C2C(F)(F)F.
What is the InChIKey of 7-ethenyl-9,11-difluoro-2,6,6,7-tetramethyl-8,10-bis(trifluoromethyl)-7aH-benzo[a]quinolizine?
The InChIKey is GOHMFWXMLQPXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F8N/c1-6-19(5)13-12(11-9-10(2)7-8-30(11)18(19,3)4)16(22)15(21(27,28)29)17(23)14(13)20(24,25)26/h6-9,13H,1H2,2-5H3.
What are the key properties of 7-ethenyl-9,11-difluoro-2,6,6,7-tetramethyl-8,10-bis(trifluoromethyl)-7aH-benzo[a]quinolizine?
7-ethenyl-9,11-difluoro-2,6,6,7-tetramethyl-8,10-bis(trifluoromethyl)-7aH-benzo[a]quinolizine has a molecular weight of 437.37 g/mol, XLogP of 7.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethenyl-9,11-difluoro-2,6,6,7-tetramethyl-8,10-bis(trifluoromethyl)-7aH-benzo[a]quinolizine is sourced from PubChem (CID 162574829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).