5-methyl-2-(trifluoromethyl)-1-azacyclohepta-2,3,5,7-tetraene

C8H6F3N — CID 167158559

IUPAC5-methyl-2-(trifluoromethyl)-1-azacyclohepta-2,3,5,7-tetraene
SMILESCC1=CC=NC(C(F)(F)F)=C=C1
InChIInChI=1S/C8H6F3N/c1-6-2-3-7(8(9,10)11)12-5-4-6/h2,4-5H,1H3
InChIKeyPZWBDDQQBSAWPJ-UHFFFAOYSA-N
MW173.14 g/mol
LogP2.62
Rot. Bonds

About 5-methyl-2-(trifluoromethyl)-1-azacyclohepta-2,3,5,7-tetraene

5-methyl-2-(trifluoromethyl)-1-azacyclohepta-2,3,5,7-tetraene (PubChem CID 167158559) has the molecular formula C8H6F3N and a molecular weight of 173.14 g/mol. Its IUPAC name is 5-methyl-2-(trifluoromethyl)-1-azacyclohepta-2,3,5,7-tetraene.

Molecular Properties

Compound Name5-methyl-2-(trifluoromethyl)-1-azacyclohepta-2,3,5,7-tetraene
PubChem CID167158559
Molecular FormulaC8H6F3N
Molecular Weight173.14 g/mol
Exact Mass173.05
IUPAC Name5-methyl-2-(trifluoromethyl)-1-azacyclohepta-2,3,5,7-tetraene
SMILESCC1=CC=NC(C(F)(F)F)=C=C1
InChIInChI=1S/C8H6F3N/c1-6-2-3-7(8(9,10)11)12-5-4-6/h2,4-5H,1H3
InChIKeyPZWBDDQQBSAWPJ-UHFFFAOYSA-N
XLogP2.62
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.14
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2E)-3-methyl-N-(3,3,3-trifluoropropyl)penta-2,4-dien-1-imine
CID 123834038
N-[(3E)-5-(trifluoromethyl)hexa-3,5-dien-3-yl]propan-1-imine
CID 126612017
6-fluoro-7-methyl-4-(trifluoromethyl)-3H-azepine
CID 137467808
N-[(2E)-4-(trifluoromethyl)penta-2,4-dien-2-yl]ethanimine
CID 139320155
2-methyl-3-(trifluoromethyl)-4H-azepine
CID 142010060
9-methyl-3-(trifluoromethyl)-6H-pyrido[2,3-c]azepine
CID 144677748
2-Methyl-6-(trifluoromethyl)-1-azacyclohepta-2,3,5,7-tetraene
CID 156349364
2-Ethyl-3,4-difluoro-1-azacyclohepta-2,4,5,7-tetraene
CID 167060967
6-(1,1-Difluoroethyl)-2-methyl-1-azacyclohepta-2,3,5,7-tetraene
CID 171493564
4-methyl-7-(trifluoromethyl)-3H-azepine
CID 143072357
6-Methyl-2-(trifluoromethyl)-1-azacyclohepta-2,3,5,7-tetraene
CID 143072435
N-[(3Z)-5-(trifluoromethyl)hexa-3,5-dien-3-yl]ethanimine
CID 145025454

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(trifluoromethyl)-1-azacyclohepta-2,3,5,7-tetraene?
The IUPAC name of 5-methyl-2-(trifluoromethyl)-1-azacyclohepta-2,3,5,7-tetraene (CID 167158559) is 5-methyl-2-(trifluoromethyl)-1-azacyclohepta-2,3,5,7-tetraene.
What is the SMILES notation for 5-methyl-2-(trifluoromethyl)-1-azacyclohepta-2,3,5,7-tetraene?
The canonical SMILES for 5-methyl-2-(trifluoromethyl)-1-azacyclohepta-2,3,5,7-tetraene is CC1=CC=NC(C(F)(F)F)=C=C1.
What is the InChIKey of 5-methyl-2-(trifluoromethyl)-1-azacyclohepta-2,3,5,7-tetraene?
The InChIKey is PZWBDDQQBSAWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N/c1-6-2-3-7(8(9,10)11)12-5-4-6/h2,4-5H,1H3.
What are the key properties of 5-methyl-2-(trifluoromethyl)-1-azacyclohepta-2,3,5,7-tetraene?
5-methyl-2-(trifluoromethyl)-1-azacyclohepta-2,3,5,7-tetraene has a molecular weight of 173.14 g/mol, XLogP of 2.62, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(trifluoromethyl)-1-azacyclohepta-2,3,5,7-tetraene is sourced from PubChem (CID 167158559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).