2,5-dimethyl-5-(trifluoromethyl)-1,3-diazepine

C8H9F3N2 — CID 142253947

IUPAC2,5-dimethyl-5-(trifluoromethyl)-1,3-diazepine
SMILESCC1=NC=CC(C)(C(F)(F)F)C=N1
InChIInChI=1S/C8H9F3N2/c1-6-12-4-3-7(2,5-13-6)8(9,10)11/h3-5H,1-2H3
InChIKeyQMCVGTRARIKVHV-UHFFFAOYSA-N
MW190.17 g/mol
LogP2.57
Rot. Bonds

About 2,5-dimethyl-5-(trifluoromethyl)-1,3-diazepine

2,5-dimethyl-5-(trifluoromethyl)-1,3-diazepine (PubChem CID 142253947) has the molecular formula C8H9F3N2 and a molecular weight of 190.17 g/mol. Its IUPAC name is 2,5-dimethyl-5-(trifluoromethyl)-1,3-diazepine.

Molecular Properties

Compound Name2,5-dimethyl-5-(trifluoromethyl)-1,3-diazepine
PubChem CID142253947
Molecular FormulaC8H9F3N2
Molecular Weight190.17 g/mol
Exact Mass190.07
IUPAC Name2,5-dimethyl-5-(trifluoromethyl)-1,3-diazepine
SMILESCC1=NC=CC(C)(C(F)(F)F)C=N1
InChIInChI=1S/C8H9F3N2/c1-6-12-4-3-7(2,5-13-6)8(9,10)11/h3-5H,1-2H3
InChIKeyQMCVGTRARIKVHV-UHFFFAOYSA-N
XLogP2.57
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.17
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4,5-Dimethyl-5-(trifluoromethyl)-1,3-diazepine
CID 162557043
2,5-Dimethyl-5-(trifluoromethyl)-1-aza-3-azoniacyclohepta-1,6-dien-3-yne
CID 162599043
2,5,5-Trimethyl-1,3-diazepine
CID 123614796
5,5-Dimethyl-2-propan-2-yl-1,3-diazepine;ethane
CID 142544792
5,5-Dimethyl-2-propan-2-yl-1,3-diazepine
CID 142544793
5-methyl-2-propan-2-yl-5H-1,3-diazepine
CID 146520502
2-propan-2-yl-5H-1,3-diazepine
CID 166114906

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-5-(trifluoromethyl)-1,3-diazepine?
The IUPAC name of 2,5-dimethyl-5-(trifluoromethyl)-1,3-diazepine (CID 142253947) is 2,5-dimethyl-5-(trifluoromethyl)-1,3-diazepine.
What is the SMILES notation for 2,5-dimethyl-5-(trifluoromethyl)-1,3-diazepine?
The canonical SMILES for 2,5-dimethyl-5-(trifluoromethyl)-1,3-diazepine is CC1=NC=CC(C)(C(F)(F)F)C=N1.
What is the InChIKey of 2,5-dimethyl-5-(trifluoromethyl)-1,3-diazepine?
The InChIKey is QMCVGTRARIKVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2/c1-6-12-4-3-7(2,5-13-6)8(9,10)11/h3-5H,1-2H3.
What are the key properties of 2,5-dimethyl-5-(trifluoromethyl)-1,3-diazepine?
2,5-dimethyl-5-(trifluoromethyl)-1,3-diazepine has a molecular weight of 190.17 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-5-(trifluoromethyl)-1,3-diazepine is sourced from PubChem (CID 142253947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).