6-methyl-2-(trifluoromethyl)-1-azacyclohepta-1,3,4,6-tetraene

C8H6F3N — CID 163702094

IUPAC6-methyl-2-(trifluoromethyl)-1-azacyclohepta-1,3,4,6-tetraene
SMILESCC1=CN=C(C(F)(F)F)C=C=C1
InChIInChI=1S/C8H6F3N/c1-6-3-2-4-7(12-5-6)8(9,10)11/h3-5H,1H3
InChIKeyKBXGQYJIZFEHQU-UHFFFAOYSA-N
MW173.14 g/mol
LogP2.62
Rot. Bonds

About 6-methyl-2-(trifluoromethyl)-1-azacyclohepta-1,3,4,6-tetraene

6-methyl-2-(trifluoromethyl)-1-azacyclohepta-1,3,4,6-tetraene (PubChem CID 163702094) has the molecular formula C8H6F3N and a molecular weight of 173.14 g/mol. Its IUPAC name is 6-methyl-2-(trifluoromethyl)-1-azacyclohepta-1,3,4,6-tetraene.

Molecular Properties

Compound Name6-methyl-2-(trifluoromethyl)-1-azacyclohepta-1,3,4,6-tetraene
PubChem CID163702094
Molecular FormulaC8H6F3N
Molecular Weight173.14 g/mol
Exact Mass173.05
IUPAC Name6-methyl-2-(trifluoromethyl)-1-azacyclohepta-1,3,4,6-tetraene
SMILESCC1=CN=C(C(F)(F)F)C=C=C1
InChIInChI=1S/C8H6F3N/c1-6-3-2-4-7(12-5-6)8(9,10)11/h3-5H,1H3
InChIKeyKBXGQYJIZFEHQU-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

1,1,1-trifluoro-N-[(E)-2-methylbut-1-enyl]but-3-en-2-imine
CID 88900846
N-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]propan-2-imine
CID 123850187
Ethane;6-ethyl-2-(2,2,2-trifluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene
CID 143345032
N-[(E)-2-(trifluoromethyl)but-1-enyl]propan-2-imine
CID 143519473
ethane;1,1,1-trifluoro-N-[(1Z)-2-methylbuta-1,3-dienyl]propan-2-imine
CID 155731310
N-[(E)-3-fluoro-2-methylbut-1-enyl]but-3-en-2-imine
CID 166991045
N-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]propan-2-imine
CID 169929591
N-[(1Z)-2-ethylbuta-1,3-dienyl]-1,1,1-trifluoropropan-2-imine
CID 169938390
ethane;N-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]propan-2-imine
CID 172242050
ethane;1,1,1-trifluoro-N-(2-methylprop-1-enyl)but-3-en-2-imine
CID 177057527
2-(1,1-Difluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene
CID 143342735
6-Ethyl-2-(2,2,2-trifluoroethyl)-1-azacyclohepta-1,3,4,6-tetraene
CID 143345033

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(trifluoromethyl)-1-azacyclohepta-1,3,4,6-tetraene?
The IUPAC name of 6-methyl-2-(trifluoromethyl)-1-azacyclohepta-1,3,4,6-tetraene (CID 163702094) is 6-methyl-2-(trifluoromethyl)-1-azacyclohepta-1,3,4,6-tetraene.
What is the SMILES notation for 6-methyl-2-(trifluoromethyl)-1-azacyclohepta-1,3,4,6-tetraene?
The canonical SMILES for 6-methyl-2-(trifluoromethyl)-1-azacyclohepta-1,3,4,6-tetraene is CC1=CN=C(C(F)(F)F)C=C=C1.
What is the InChIKey of 6-methyl-2-(trifluoromethyl)-1-azacyclohepta-1,3,4,6-tetraene?
The InChIKey is KBXGQYJIZFEHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N/c1-6-3-2-4-7(12-5-6)8(9,10)11/h3-5H,1H3.
What are the key properties of 6-methyl-2-(trifluoromethyl)-1-azacyclohepta-1,3,4,6-tetraene?
6-methyl-2-(trifluoromethyl)-1-azacyclohepta-1,3,4,6-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 6-methyl-2-(trifluoromethyl)-1-azacyclohepta-1,3,4,6-tetraene is sourced from PubChem (CID 163702094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).