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

C18H18F5N3 — CID 143218071

IUPAC6-(6,7-difluorocyclohepta-1,3,6-trien-1-yl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESFC1=C(F)C(C2CCCc3nnc(C4(C(F)(F)F)CC4)n3C2)=CC=CC1
InChIInChI=1S/C18H18F5N3/c19-13-6-2-1-5-12(15(13)20)11-4-3-7-14-24-25-16(26(14)10-11)17(8-9-17)18(21,22)23/h1-2,5,11H,3-4,6-10H2
InChIKeyZNLUMSILRZWUFX-UHFFFAOYSA-N
MW371.35 g/mol
LogP4.86
Rot. Bonds2

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

6-(6,7-difluorocyclohepta-1,3,6-trien-1-yl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 143218071) has the molecular formula C18H18F5N3 and a molecular weight of 371.35 g/mol. Its IUPAC name is 6-(6,7-difluorocyclohepta-1,3,6-trien-1-yl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name6-(6,7-difluorocyclohepta-1,3,6-trien-1-yl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID143218071
Molecular FormulaC18H18F5N3
Molecular Weight371.35 g/mol
Exact Mass371.14
IUPAC Name6-(6,7-difluorocyclohepta-1,3,6-trien-1-yl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESFC1=C(F)C(C2CCCc3nnc(C4(C(F)(F)F)CC4)n3C2)=CC=CC1
InChIInChI=1S/C18H18F5N3/c19-13-6-2-1-5-12(15(13)20)11-4-3-7-14-24-25-16(26(14)10-11)17(8-9-17)18(21,22)23/h1-2,5,11H,3-4,6-10H2
InChIKeyZNLUMSILRZWUFX-UHFFFAOYSA-N
XLogP4.86
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

6-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 143218080
2-[(6S)-6-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl]propan-2-ol
CID 143218107
6-[(1Z,4Z)-6,8-difluorocycloocta-1,4,7-trien-1-yl]-3-(3,3,3-trifluoropropyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 143218193

Frequently Asked Questions

What is the IUPAC name of 6-(6,7-difluorocyclohepta-1,3,6-trien-1-yl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 6-(6,7-difluorocyclohepta-1,3,6-trien-1-yl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 143218071) is 6-(6,7-difluorocyclohepta-1,3,6-trien-1-yl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 6-(6,7-difluorocyclohepta-1,3,6-trien-1-yl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 6-(6,7-difluorocyclohepta-1,3,6-trien-1-yl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is FC1=C(F)C(C2CCCc3nnc(C4(C(F)(F)F)CC4)n3C2)=CC=CC1.
What is the InChIKey of 6-(6,7-difluorocyclohepta-1,3,6-trien-1-yl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is ZNLUMSILRZWUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F5N3/c19-13-6-2-1-5-12(15(13)20)11-4-3-7-14-24-25-16(26(14)10-11)17(8-9-17)18(21,22)23/h1-2,5,11H,3-4,6-10H2.
What are the key properties of 6-(6,7-difluorocyclohepta-1,3,6-trien-1-yl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
6-(6,7-difluorocyclohepta-1,3,6-trien-1-yl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 371.35 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6,7-difluorocyclohepta-1,3,6-trien-1-yl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 143218071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).