5-[6-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine

C21H23F3N2 — CID 70822381

IUPAC5-[6-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine
SMILESFC(F)(F)C1=C(C2CC=CC=C2C2CCCCc3cncn32)C=CCC1
InChIInChI=1S/C21H23F3N2/c22-21(23,24)19-11-5-4-9-17(19)16-8-2-3-10-18(16)20-12-6-1-7-15-13-25-14-26(15)20/h2-4,9-10,13-14,16,20H,1,5-8,11-12H2
InChIKeyODFYHMOKLWJVNN-UHFFFAOYSA-N
MW360.42 g/mol
LogP5.86
Rot. Bonds2

About 5-[6-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine

5-[6-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine (PubChem CID 70822381) has the molecular formula C21H23F3N2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 5-[6-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine.

Molecular Properties

Compound Name5-[6-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine
PubChem CID70822381
Molecular FormulaC21H23F3N2
Molecular Weight360.42 g/mol
Exact Mass360.18
IUPAC Name5-[6-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine
SMILESFC(F)(F)C1=C(C2CC=CC=C2C2CCCCc3cncn32)C=CCC1
InChIInChI=1S/C21H23F3N2/c22-21(23,24)19-11-5-4-9-17(19)16-8-2-3-10-18(16)20-12-6-1-7-15-13-25-14-26(15)20/h2-4,9-10,13-14,16,20H,1,5-8,11-12H2
InChIKeyODFYHMOKLWJVNN-UHFFFAOYSA-N
XLogP5.86
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.42
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-[6-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine?
The IUPAC name of 5-[6-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine (CID 70822381) is 5-[6-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine.
What is the SMILES notation for 5-[6-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine?
The canonical SMILES for 5-[6-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine is FC(F)(F)C1=C(C2CC=CC=C2C2CCCCc3cncn32)C=CCC1.
What is the InChIKey of 5-[6-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine?
The InChIKey is ODFYHMOKLWJVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2/c22-21(23,24)19-11-5-4-9-17(19)16-8-2-3-10-18(16)20-12-6-1-7-15-13-25-14-26(15)20/h2-4,9-10,13-14,16,20H,1,5-8,11-12H2.
What are the key properties of 5-[6-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine?
5-[6-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine has a molecular weight of 360.42 g/mol, XLogP of 5.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine is sourced from PubChem (CID 70822381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).