5-methyl-2-(trifluoromethyl)-3H-azepine

C8H8F3N — CID 143347216

IUPAC5-methyl-2-(trifluoromethyl)-3H-azepine
SMILESCC1=CCC(C(F)(F)F)=NC=C1
InChIInChI=1S/C8H8F3N/c1-6-2-3-7(8(9,10)11)12-5-4-6/h2,4-5H,3H2,1H3
InChIKeyCJNVFPIJHYSXOY-UHFFFAOYSA-N
MW175.15 g/mol
LogP2.85
Rot. Bonds

About 5-methyl-2-(trifluoromethyl)-3H-azepine

5-methyl-2-(trifluoromethyl)-3H-azepine (PubChem CID 143347216) has the molecular formula C8H8F3N and a molecular weight of 175.15 g/mol. Its IUPAC name is 5-methyl-2-(trifluoromethyl)-3H-azepine.

Molecular Properties

Compound Name5-methyl-2-(trifluoromethyl)-3H-azepine
PubChem CID143347216
Molecular FormulaC8H8F3N
Molecular Weight175.15 g/mol
Exact Mass175.06
IUPAC Name5-methyl-2-(trifluoromethyl)-3H-azepine
SMILESCC1=CCC(C(F)(F)F)=NC=C1
InChIInChI=1S/C8H8F3N/c1-6-2-3-7(8(9,10)11)12-5-4-6/h2,4-5H,3H2,1H3
InChIKeyCJNVFPIJHYSXOY-UHFFFAOYSA-N
XLogP2.85
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.15
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(trifluoromethyl)-3H-azepine?
The IUPAC name of 5-methyl-2-(trifluoromethyl)-3H-azepine (CID 143347216) is 5-methyl-2-(trifluoromethyl)-3H-azepine.
What is the SMILES notation for 5-methyl-2-(trifluoromethyl)-3H-azepine?
The canonical SMILES for 5-methyl-2-(trifluoromethyl)-3H-azepine is CC1=CCC(C(F)(F)F)=NC=C1.
What is the InChIKey of 5-methyl-2-(trifluoromethyl)-3H-azepine?
The InChIKey is CJNVFPIJHYSXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N/c1-6-2-3-7(8(9,10)11)12-5-4-6/h2,4-5H,3H2,1H3.
What are the key properties of 5-methyl-2-(trifluoromethyl)-3H-azepine?
5-methyl-2-(trifluoromethyl)-3H-azepine has a molecular weight of 175.15 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(trifluoromethyl)-3H-azepine is sourced from PubChem (CID 143347216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).