6-(2,7-difluorocyclohepta-1,4,6-trien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine

C17H17F5N2 — CID 143218027

IUPAC6-(2,7-difluorocyclohepta-1,4,6-trien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine
SMILESFC1=CC=CCC(F)=C1C1CCCc2ncc(CC(F)(F)F)n2C1
InChIInChI=1S/C17H17F5N2/c18-13-5-1-2-6-14(19)16(13)11-4-3-7-15-23-9-12(24(15)10-11)8-17(20,21)22/h1-2,5,9,11H,3-4,6-8,10H2
InChIKeyDGCKZFHCYXDLMU-UHFFFAOYSA-N
MW344.33 g/mol
LogP4.98
Rot. Bonds2

About 6-(2,7-difluorocyclohepta-1,4,6-trien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine

6-(2,7-difluorocyclohepta-1,4,6-trien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine (PubChem CID 143218027) has the molecular formula C17H17F5N2 and a molecular weight of 344.33 g/mol. Its IUPAC name is 6-(2,7-difluorocyclohepta-1,4,6-trien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine.

Molecular Properties

Compound Name6-(2,7-difluorocyclohepta-1,4,6-trien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine
PubChem CID143218027
Molecular FormulaC17H17F5N2
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Name6-(2,7-difluorocyclohepta-1,4,6-trien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine
SMILESFC1=CC=CCC(F)=C1C1CCCc2ncc(CC(F)(F)F)n2C1
InChIInChI=1S/C17H17F5N2/c18-13-5-1-2-6-14(19)16(13)11-4-3-7-15-23-9-12(24(15)10-11)8-17(20,21)22/h1-2,5,9,11H,3-4,6-8,10H2
InChIKeyDGCKZFHCYXDLMU-UHFFFAOYSA-N
XLogP4.98
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-(2,7-difluorocyclohepta-1,4,6-trien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2,7-difluorocyclohepta-1,4,6-trien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine?
The IUPAC name of 6-(2,7-difluorocyclohepta-1,4,6-trien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine (CID 143218027) is 6-(2,7-difluorocyclohepta-1,4,6-trien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine.
What is the SMILES notation for 6-(2,7-difluorocyclohepta-1,4,6-trien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine?
The canonical SMILES for 6-(2,7-difluorocyclohepta-1,4,6-trien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine is FC1=CC=CCC(F)=C1C1CCCc2ncc(CC(F)(F)F)n2C1.
What is the InChIKey of 6-(2,7-difluorocyclohepta-1,4,6-trien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine?
The InChIKey is DGCKZFHCYXDLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F5N2/c18-13-5-1-2-6-14(19)16(13)11-4-3-7-15-23-9-12(24(15)10-11)8-17(20,21)22/h1-2,5,9,11H,3-4,6-8,10H2.
What are the key properties of 6-(2,7-difluorocyclohepta-1,4,6-trien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine?
6-(2,7-difluorocyclohepta-1,4,6-trien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine has a molecular weight of 344.33 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,7-difluorocyclohepta-1,4,6-trien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine is sourced from PubChem (CID 143218027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).