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

C21H21F3N2 — CID 70807454

IUPAC5-[6-[2-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine
SMILESFC(F)(F)c1ccccc1C1CC=CC=C1C1CCCCc2cncn21
InChIInChI=1S/C21H21F3N2/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/h2-5,9-11,13-14,16,20H,1,6-8,12H2
InChIKeyKJSFXPKDBVVGKR-UHFFFAOYSA-N
MW358.41 g/mol
LogP5.84
Rot. Bonds2

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

5-[6-[2-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine (PubChem CID 70807454) has the molecular formula C21H21F3N2 and a molecular weight of 358.41 g/mol. Its IUPAC name is 5-[6-[2-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine.

Molecular Properties

Compound Name5-[6-[2-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine
PubChem CID70807454
Molecular FormulaC21H21F3N2
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Name5-[6-[2-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine
SMILESFC(F)(F)c1ccccc1C1CC=CC=C1C1CCCCc2cncn21
InChIInChI=1S/C21H21F3N2/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/h2-5,9-11,13-14,16,20H,1,6-8,12H2
InChIKeyKJSFXPKDBVVGKR-UHFFFAOYSA-N
XLogP5.84
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.41
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-fluorophenyl)-4-[(5R)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl]benzonitrile
CID 76335488
3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine
CID 767584
4-(6,7,8,9-Tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)-benzonitrile
CID 14097214
3-(4-fluorophenyl)-4-(9-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl)benzonitrile
CID 58827183
Disubstituted imidazole 30
CID 6539912
(R)-N-methyl-N-((1-methyl-1H-imidazol-2-yl)methyl)-2-(3-(1-(pyrazin-2-yl)ethyl)-1H-inden-2-yl)ethanamine
CID 53322839
(5R)-5-[2-(4-fluorophenyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole
CID 76310076
3-fluoro-4-[(5R)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl]benzonitrile
CID 76317295
(5R)-5-(2-phenylphenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine
CID 76317296
(5R)-5-(2-phenylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole
CID 76320999
(5R)-5-[2-(4-fluorophenyl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine
CID 76324668
(5R)-5-(2-phenylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine
CID 76335487

Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-(trifluoromethyl)phenyl]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)phenyl]cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine (CID 70807454) is 5-[6-[2-(trifluoromethyl)phenyl]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)phenyl]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)phenyl]cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine is FC(F)(F)c1ccccc1C1CC=CC=C1C1CCCCc2cncn21.
What is the InChIKey of 5-[6-[2-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine?
The InChIKey is KJSFXPKDBVVGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2/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/h2-5,9-11,13-14,16,20H,1,6-8,12H2.
What are the key properties of 5-[6-[2-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine?
5-[6-[2-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine has a molecular weight of 358.41 g/mol, XLogP of 5.84, 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)phenyl]cyclohexa-1,3-dien-1-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine is sourced from PubChem (CID 70807454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).