2,5-dimethyl-5-(trifluoromethyl)-1-aza-3-azoniacyclohepta-1,6-dien-3-yne

C8H8F3N2+ — CID 162599043

IUPAC2,5-dimethyl-5-(trifluoromethyl)-1-aza-3-azoniacyclohepta-1,6-dien-3-yne
SMILESCC1=NC=CC(C)(C(F)(F)F)C#[N+]1
InChIInChI=1S/C8H8F3N2/c1-6-12-4-3-7(2,5-13-6)8(9,10)11/h3-4H,1-2H3/q+1
InChIKeyGAMLQWXBCMBAFB-UHFFFAOYSA-N
MW189.16 g/mol
LogP2.83
Rot. Bonds

About 2,5-dimethyl-5-(trifluoromethyl)-1-aza-3-azoniacyclohepta-1,6-dien-3-yne

2,5-dimethyl-5-(trifluoromethyl)-1-aza-3-azoniacyclohepta-1,6-dien-3-yne (PubChem CID 162599043) has the molecular formula C8H8F3N2+ and a molecular weight of 189.16 g/mol. Its IUPAC name is 2,5-dimethyl-5-(trifluoromethyl)-1-aza-3-azoniacyclohepta-1,6-dien-3-yne.

Molecular Properties

Compound Name2,5-dimethyl-5-(trifluoromethyl)-1-aza-3-azoniacyclohepta-1,6-dien-3-yne
PubChem CID162599043
Molecular FormulaC8H8F3N2+
Molecular Weight189.16 g/mol
Exact Mass189.06
IUPAC Name2,5-dimethyl-5-(trifluoromethyl)-1-aza-3-azoniacyclohepta-1,6-dien-3-yne
SMILESCC1=NC=CC(C)(C(F)(F)F)C#[N+]1
InChIInChI=1S/C8H8F3N2/c1-6-12-4-3-7(2,5-13-6)8(9,10)11/h3-4H,1-2H3/q+1
InChIKeyGAMLQWXBCMBAFB-UHFFFAOYSA-N
XLogP2.83
TPSA16.72 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.16
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,5-Dimethyl-5-(trifluoromethyl)-1,3-diazepine
CID 142253947

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-5-(trifluoromethyl)-1-aza-3-azoniacyclohepta-1,6-dien-3-yne?
The IUPAC name of 2,5-dimethyl-5-(trifluoromethyl)-1-aza-3-azoniacyclohepta-1,6-dien-3-yne (CID 162599043) is 2,5-dimethyl-5-(trifluoromethyl)-1-aza-3-azoniacyclohepta-1,6-dien-3-yne.
What is the SMILES notation for 2,5-dimethyl-5-(trifluoromethyl)-1-aza-3-azoniacyclohepta-1,6-dien-3-yne?
The canonical SMILES for 2,5-dimethyl-5-(trifluoromethyl)-1-aza-3-azoniacyclohepta-1,6-dien-3-yne is CC1=NC=CC(C)(C(F)(F)F)C#[N+]1.
What is the InChIKey of 2,5-dimethyl-5-(trifluoromethyl)-1-aza-3-azoniacyclohepta-1,6-dien-3-yne?
The InChIKey is GAMLQWXBCMBAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N2/c1-6-12-4-3-7(2,5-13-6)8(9,10)11/h3-4H,1-2H3/q+1.
What are the key properties of 2,5-dimethyl-5-(trifluoromethyl)-1-aza-3-azoniacyclohepta-1,6-dien-3-yne?
2,5-dimethyl-5-(trifluoromethyl)-1-aza-3-azoniacyclohepta-1,6-dien-3-yne has a molecular weight of 189.16 g/mol, XLogP of 2.83, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-5-(trifluoromethyl)-1-aza-3-azoniacyclohepta-1,6-dien-3-yne is sourced from PubChem (CID 162599043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).