2,5-dimethyl-8-(trifluoromethyl)-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-3,7,9,11,13,15-hexaene

C18H16F3N — CID 162581799

IUPAC2,5-dimethyl-8-(trifluoromethyl)-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-3,7,9,11,13,15-hexaene
SMILESCC12C=CC1(C)N1C=CC=CC1=C1C=CC(C(F)(F)F)=CC12
InChIInChI=1S/C18H16F3N/c1-16-8-9-17(16,2)22-10-4-3-5-15(22)13-7-6-12(11-14(13)16)18(19,20)21/h3-11,14H,1-2H3
InChIKeyWHGKTKNPVDVHPW-UHFFFAOYSA-N
MW303.33 g/mol
LogP4.65
Rot. Bonds

About 2,5-dimethyl-8-(trifluoromethyl)-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-3,7,9,11,13,15-hexaene

2,5-dimethyl-8-(trifluoromethyl)-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-3,7,9,11,13,15-hexaene (PubChem CID 162581799) has the molecular formula C18H16F3N and a molecular weight of 303.33 g/mol. Its IUPAC name is 2,5-dimethyl-8-(trifluoromethyl)-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-3,7,9,11,13,15-hexaene.

Molecular Properties

Compound Name2,5-dimethyl-8-(trifluoromethyl)-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-3,7,9,11,13,15-hexaene
PubChem CID162581799
Molecular FormulaC18H16F3N
Molecular Weight303.33 g/mol
Exact Mass303.12
IUPAC Name2,5-dimethyl-8-(trifluoromethyl)-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-3,7,9,11,13,15-hexaene
SMILESCC12C=CC1(C)N1C=CC=CC1=C1C=CC(C(F)(F)F)=CC12
InChIInChI=1S/C18H16F3N/c1-16-8-9-17(16,2)22-10-4-3-5-15(22)13-7-6-12(11-14(13)16)18(19,20)21/h3-11,14H,1-2H3
InChIKeyWHGKTKNPVDVHPW-UHFFFAOYSA-N
XLogP4.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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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
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
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
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
6-Butyl-6-ethyl-8,10-bis(trifluoromethyl)-7,11-dihydrobenzo[a]quinolizine
CID 162587372
6,6-diethyl-7-methylidene-8,10-bis(trifluoromethyl)-11H-benzo[a]quinolizine
CID 162590365

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-8-(trifluoromethyl)-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-3,7,9,11,13,15-hexaene?
The IUPAC name of 2,5-dimethyl-8-(trifluoromethyl)-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-3,7,9,11,13,15-hexaene (CID 162581799) is 2,5-dimethyl-8-(trifluoromethyl)-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-3,7,9,11,13,15-hexaene.
What is the SMILES notation for 2,5-dimethyl-8-(trifluoromethyl)-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-3,7,9,11,13,15-hexaene?
The canonical SMILES for 2,5-dimethyl-8-(trifluoromethyl)-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-3,7,9,11,13,15-hexaene is CC12C=CC1(C)N1C=CC=CC1=C1C=CC(C(F)(F)F)=CC12.
What is the InChIKey of 2,5-dimethyl-8-(trifluoromethyl)-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-3,7,9,11,13,15-hexaene?
The InChIKey is WHGKTKNPVDVHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N/c1-16-8-9-17(16,2)22-10-4-3-5-15(22)13-7-6-12(11-14(13)16)18(19,20)21/h3-11,14H,1-2H3.
What are the key properties of 2,5-dimethyl-8-(trifluoromethyl)-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-3,7,9,11,13,15-hexaene?
2,5-dimethyl-8-(trifluoromethyl)-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-3,7,9,11,13,15-hexaene has a molecular weight of 303.33 g/mol, XLogP of 4.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-8-(trifluoromethyl)-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-3,7,9,11,13,15-hexaene is sourced from PubChem (CID 162581799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).