6-butyl-6-ethyl-8,10-bis(trifluoromethyl)-7,11-dihydrobenzo[a]quinolizine

C21H23F6N — CID 162587372

IUPAC6-butyl-6-ethyl-8,10-bis(trifluoromethyl)-7,11-dihydrobenzo[a]quinolizine
SMILESCCCCC1(CC)CC2=C(C(F)(F)F)C=C(C(F)(F)F)CC2=C2C=CC=CN21
InChIInChI=1S/C21H23F6N/c1-3-5-9-19(4-2)13-16-15(18-8-6-7-10-28(18)19)11-14(20(22,23)24)12-17(16)21(25,26)27/h6-8,10,12H,3-5,9,11,13H2,1-2H3
InChIKeyPKRGHTBDZWWLHC-UHFFFAOYSA-N
MW403.41 g/mol
LogP7.12
Rot. Bonds4

About 6-butyl-6-ethyl-8,10-bis(trifluoromethyl)-7,11-dihydrobenzo[a]quinolizine

6-butyl-6-ethyl-8,10-bis(trifluoromethyl)-7,11-dihydrobenzo[a]quinolizine (PubChem CID 162587372) has the molecular formula C21H23F6N and a molecular weight of 403.41 g/mol. Its IUPAC name is 6-butyl-6-ethyl-8,10-bis(trifluoromethyl)-7,11-dihydrobenzo[a]quinolizine.

Molecular Properties

Compound Name6-butyl-6-ethyl-8,10-bis(trifluoromethyl)-7,11-dihydrobenzo[a]quinolizine
PubChem CID162587372
Molecular FormulaC21H23F6N
Molecular Weight403.41 g/mol
Exact Mass403.17
IUPAC Name6-butyl-6-ethyl-8,10-bis(trifluoromethyl)-7,11-dihydrobenzo[a]quinolizine
SMILESCCCCC1(CC)CC2=C(C(F)(F)F)C=C(C(F)(F)F)CC2=C2C=CC=CN21
InChIInChI=1S/C21H23F6N/c1-3-5-9-19(4-2)13-16-15(18-8-6-7-10-28(18)19)11-14(20(22,23)24)12-17(16)21(25,26)27/h6-8,10,12H,3-5,9,11,13H2,1-2H3
InChIKeyPKRGHTBDZWWLHC-UHFFFAOYSA-N
XLogP7.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.41
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 6-butyl-6-ethyl-8,10-bis(trifluoromethyl)-7,11-dihydrobenzo[a]quinolizine with MolForge

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Related Compounds

1-[3-Methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)butyl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3a,4-dihydroindole
CID 134345660
4-(3,5-dimethylcyclohex-3-en-1-yl)-3-methyl-7-prop-1-en-2-yl-9-(trifluoromethyl)-6,6a,10a,10b-tetrahydro-4H-benzo[f]isoquinoline
CID 154967341
4-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-3-methyl-7-prop-1-en-2-yl-9-(trifluoromethyl)-6,6a,10a,10b-tetrahydro-4H-benzo[f]isoquinoline
CID 166812470
11,11-Diethyl-14-fluoro-5-(trifluoromethyl)-7-azatricyclo[10.4.0.02,7]hexadeca-1,3,5,12,14-pentaene
CID 162549812
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
7-ethenyl-9,11-difluoro-2,6,6,7-tetramethyl-8,10-bis(trifluoromethyl)-7aH-benzo[a]quinolizine
CID 162574829
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
4-Cyclohexa-2,4-dien-1-ylidene-2-(3,3-difluorocyclohexyl)-1-methylpyridine
CID 162587626

Frequently Asked Questions

What is the IUPAC name of 6-butyl-6-ethyl-8,10-bis(trifluoromethyl)-7,11-dihydrobenzo[a]quinolizine?
The IUPAC name of 6-butyl-6-ethyl-8,10-bis(trifluoromethyl)-7,11-dihydrobenzo[a]quinolizine (CID 162587372) is 6-butyl-6-ethyl-8,10-bis(trifluoromethyl)-7,11-dihydrobenzo[a]quinolizine.
What is the SMILES notation for 6-butyl-6-ethyl-8,10-bis(trifluoromethyl)-7,11-dihydrobenzo[a]quinolizine?
The canonical SMILES for 6-butyl-6-ethyl-8,10-bis(trifluoromethyl)-7,11-dihydrobenzo[a]quinolizine is CCCCC1(CC)CC2=C(C(F)(F)F)C=C(C(F)(F)F)CC2=C2C=CC=CN21.
What is the InChIKey of 6-butyl-6-ethyl-8,10-bis(trifluoromethyl)-7,11-dihydrobenzo[a]quinolizine?
The InChIKey is PKRGHTBDZWWLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F6N/c1-3-5-9-19(4-2)13-16-15(18-8-6-7-10-28(18)19)11-14(20(22,23)24)12-17(16)21(25,26)27/h6-8,10,12H,3-5,9,11,13H2,1-2H3.
What are the key properties of 6-butyl-6-ethyl-8,10-bis(trifluoromethyl)-7,11-dihydrobenzo[a]quinolizine?
6-butyl-6-ethyl-8,10-bis(trifluoromethyl)-7,11-dihydrobenzo[a]quinolizine has a molecular weight of 403.41 g/mol, XLogP of 7.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-6-ethyl-8,10-bis(trifluoromethyl)-7,11-dihydrobenzo[a]quinolizine is sourced from PubChem (CID 162587372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).