7-methyl-5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine

C7H9F3N2 — CID 4149184

IUPAC7-methyl-5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine
SMILESCC1=CC(C(F)(F)F)=NCCN1
InChIInChI=1S/C7H9F3N2/c1-5-4-6(7(8,9)10)12-3-2-11-5/h4,11H,2-3H2,1H3
InChIKeyZAYNEJSMBYEWTC-UHFFFAOYSA-N
MW178.16 g/mol
LogP1.50
Rot. Bonds

About 7-methyl-5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine

7-methyl-5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine (PubChem CID 4149184) has the molecular formula C7H9F3N2 and a molecular weight of 178.16 g/mol. Its IUPAC name is 7-methyl-5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine.

Molecular Properties

Compound Name7-methyl-5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine
PubChem CID4149184
Molecular FormulaC7H9F3N2
Molecular Weight178.16 g/mol
Exact Mass178.07
IUPAC Name7-methyl-5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine
SMILESCC1=CC(C(F)(F)F)=NCCN1
InChIInChI=1S/C7H9F3N2/c1-5-4-6(7(8,9)10)12-3-2-11-5/h4,11H,2-3H2,1H3
InChIKeyZAYNEJSMBYEWTC-UHFFFAOYSA-N
XLogP1.50
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine?
The IUPAC name of 7-methyl-5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine (CID 4149184) is 7-methyl-5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine.
What is the SMILES notation for 7-methyl-5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine?
The canonical SMILES for 7-methyl-5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine is CC1=CC(C(F)(F)F)=NCCN1.
What is the InChIKey of 7-methyl-5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine?
The InChIKey is ZAYNEJSMBYEWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2/c1-5-4-6(7(8,9)10)12-3-2-11-5/h4,11H,2-3H2,1H3.
What are the key properties of 7-methyl-5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine?
7-methyl-5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine has a molecular weight of 178.16 g/mol, XLogP of 1.50, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine is sourced from PubChem (CID 4149184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).