4,5-dimethyl-5-(trifluoromethyl)-1,3-diazepine

C8H9F3N2 — CID 162557043

IUPAC4,5-dimethyl-5-(trifluoromethyl)-1,3-diazepine
SMILESCC1=NC=NC=CC1(C)C(F)(F)F
InChIInChI=1S/C8H9F3N2/c1-6-7(2,8(9,10)11)3-4-12-5-13-6/h3-5H,1-2H3
InChIKeyWCZXVKAUYMCZJQ-UHFFFAOYSA-N
MW190.17 g/mol
LogP2.57
Rot. Bonds

About 4,5-dimethyl-5-(trifluoromethyl)-1,3-diazepine

4,5-dimethyl-5-(trifluoromethyl)-1,3-diazepine (PubChem CID 162557043) has the molecular formula C8H9F3N2 and a molecular weight of 190.17 g/mol. Its IUPAC name is 4,5-dimethyl-5-(trifluoromethyl)-1,3-diazepine.

Molecular Properties

Compound Name4,5-dimethyl-5-(trifluoromethyl)-1,3-diazepine
PubChem CID162557043
Molecular FormulaC8H9F3N2
Molecular Weight190.17 g/mol
Exact Mass190.07
IUPAC Name4,5-dimethyl-5-(trifluoromethyl)-1,3-diazepine
SMILESCC1=NC=NC=CC1(C)C(F)(F)F
InChIInChI=1S/C8H9F3N2/c1-6-7(2,8(9,10)11)3-4-12-5-13-6/h3-5H,1-2H3
InChIKeyWCZXVKAUYMCZJQ-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

2,5-Dimethyl-5-(trifluoromethyl)-1,3-diazepine
CID 142253947
2,4,5,5-Tetramethyl-1,3-diazepine
CID 144290036
N-(4,4-dimethylpent-1-en-3-ylidene)-N'-ethenylmethanimidamide
CID 156033438

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-5-(trifluoromethyl)-1,3-diazepine?
The IUPAC name of 4,5-dimethyl-5-(trifluoromethyl)-1,3-diazepine (CID 162557043) is 4,5-dimethyl-5-(trifluoromethyl)-1,3-diazepine.
What is the SMILES notation for 4,5-dimethyl-5-(trifluoromethyl)-1,3-diazepine?
The canonical SMILES for 4,5-dimethyl-5-(trifluoromethyl)-1,3-diazepine is CC1=NC=NC=CC1(C)C(F)(F)F.
What is the InChIKey of 4,5-dimethyl-5-(trifluoromethyl)-1,3-diazepine?
The InChIKey is WCZXVKAUYMCZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2/c1-6-7(2,8(9,10)11)3-4-12-5-13-6/h3-5H,1-2H3.
What are the key properties of 4,5-dimethyl-5-(trifluoromethyl)-1,3-diazepine?
4,5-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 4,5-dimethyl-5-(trifluoromethyl)-1,3-diazepine is sourced from PubChem (CID 162557043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).