11,11-diethyl-14-fluoro-5-(trifluoromethyl)-7-azatricyclo[10.4.0.02,7]hexadeca-1,3,5,12,14-pentaene

C20H23F4N — CID 162549812

IUPAC11,11-diethyl-14-fluoro-5-(trifluoromethyl)-7-azatricyclo[10.4.0.02,7]hexadeca-1,3,5,12,14-pentaene
SMILESCCC1(CC)CCCN2C=C(C(F)(F)F)C=CC2=C2CC=C(F)C=C21
InChIInChI=1S/C20H23F4N/c1-3-19(4-2)10-5-11-25-13-14(20(22,23)24)6-9-18(25)16-8-7-15(21)12-17(16)19/h6-7,9,12-13H,3-5,8,10-11H2,1-2H3
InChIKeyJEZOOTCGRJEXII-UHFFFAOYSA-N
MW353.40 g/mol
LogP6.34
Rot. Bonds2

About 11,11-diethyl-14-fluoro-5-(trifluoromethyl)-7-azatricyclo[10.4.0.02,7]hexadeca-1,3,5,12,14-pentaene

11,11-diethyl-14-fluoro-5-(trifluoromethyl)-7-azatricyclo[10.4.0.02,7]hexadeca-1,3,5,12,14-pentaene (PubChem CID 162549812) has the molecular formula C20H23F4N and a molecular weight of 353.40 g/mol. Its IUPAC name is 11,11-diethyl-14-fluoro-5-(trifluoromethyl)-7-azatricyclo[10.4.0.02,7]hexadeca-1,3,5,12,14-pentaene.

Molecular Properties

Compound Name11,11-diethyl-14-fluoro-5-(trifluoromethyl)-7-azatricyclo[10.4.0.02,7]hexadeca-1,3,5,12,14-pentaene
PubChem CID162549812
Molecular FormulaC20H23F4N
Molecular Weight353.40 g/mol
Exact Mass353.18
IUPAC Name11,11-diethyl-14-fluoro-5-(trifluoromethyl)-7-azatricyclo[10.4.0.02,7]hexadeca-1,3,5,12,14-pentaene
SMILESCCC1(CC)CCCN2C=C(C(F)(F)F)C=CC2=C2CC=C(F)C=C21
InChIInChI=1S/C20H23F4N/c1-3-19(4-2)10-5-11-25-13-14(20(22,23)24)6-9-18(25)16-8-7-15(21)12-17(16)19/h6-7,9,12-13H,3-5,8,10-11H2,1-2H3
InChIKeyJEZOOTCGRJEXII-UHFFFAOYSA-N
XLogP6.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.40
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1Z,3E)-4-[2-(1-butyl-1-methyl-2,3,4,7-tetrahydroazepin-1-ium-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-N-methyl-N-prop-2-enylocta-1,3-dien-1-amine
CID 162547093
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
7-ethenyl-9,11-difluoro-2,6,6,7-tetramethyl-8,10-bis(trifluoromethyl)-7aH-benzo[a]quinolizine
CID 162574829
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
6-Butyl-6-ethyl-8,10-bis(trifluoromethyl)-7,11-dihydrobenzo[a]quinolizine
CID 162587372
7-[(E)-but-2-en-2-yl]-8,8-dimethyl-3-[2-(1-methylcyclopentyl)ethyl]-6-methylidene-11-(trifluoromethyl)-7,12-dihydropyrido[2,1-a][2]benzazepine
CID 162588565
6,6-diethyl-7-methylidene-8,10-bis(trifluoromethyl)-11H-benzo[a]quinolizine
CID 162590365
7,7-diethyl-6-methylidene-8,10-bis(trifluoromethyl)-7aH-benzo[a]quinolizine
CID 162590687

Frequently Asked Questions

What is the IUPAC name of 11,11-diethyl-14-fluoro-5-(trifluoromethyl)-7-azatricyclo[10.4.0.02,7]hexadeca-1,3,5,12,14-pentaene?
The IUPAC name of 11,11-diethyl-14-fluoro-5-(trifluoromethyl)-7-azatricyclo[10.4.0.02,7]hexadeca-1,3,5,12,14-pentaene (CID 162549812) is 11,11-diethyl-14-fluoro-5-(trifluoromethyl)-7-azatricyclo[10.4.0.02,7]hexadeca-1,3,5,12,14-pentaene.
What is the SMILES notation for 11,11-diethyl-14-fluoro-5-(trifluoromethyl)-7-azatricyclo[10.4.0.02,7]hexadeca-1,3,5,12,14-pentaene?
The canonical SMILES for 11,11-diethyl-14-fluoro-5-(trifluoromethyl)-7-azatricyclo[10.4.0.02,7]hexadeca-1,3,5,12,14-pentaene is CCC1(CC)CCCN2C=C(C(F)(F)F)C=CC2=C2CC=C(F)C=C21.
What is the InChIKey of 11,11-diethyl-14-fluoro-5-(trifluoromethyl)-7-azatricyclo[10.4.0.02,7]hexadeca-1,3,5,12,14-pentaene?
The InChIKey is JEZOOTCGRJEXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F4N/c1-3-19(4-2)10-5-11-25-13-14(20(22,23)24)6-9-18(25)16-8-7-15(21)12-17(16)19/h6-7,9,12-13H,3-5,8,10-11H2,1-2H3.
What are the key properties of 11,11-diethyl-14-fluoro-5-(trifluoromethyl)-7-azatricyclo[10.4.0.02,7]hexadeca-1,3,5,12,14-pentaene?
11,11-diethyl-14-fluoro-5-(trifluoromethyl)-7-azatricyclo[10.4.0.02,7]hexadeca-1,3,5,12,14-pentaene has a molecular weight of 353.40 g/mol, XLogP of 6.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-diethyl-14-fluoro-5-(trifluoromethyl)-7-azatricyclo[10.4.0.02,7]hexadeca-1,3,5,12,14-pentaene is sourced from PubChem (CID 162549812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).