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

C8H10F3N — CID 162563885

IUPAC5-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine
SMILESCC1=CC(C(F)(F)F)=NCCC1
InChIInChI=1S/C8H10F3N/c1-6-3-2-4-12-7(5-6)8(9,10)11/h5H,2-4H2,1H3
InChIKeyAVIZTSTWVXFXJI-UHFFFAOYSA-N
MW177.17 g/mol
LogP2.73
Rot. Bonds

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

5-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine (PubChem CID 162563885) has the molecular formula C8H10F3N and a molecular weight of 177.17 g/mol. Its IUPAC name is 5-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine.

Molecular Properties

Compound Name5-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine
PubChem CID162563885
Molecular FormulaC8H10F3N
Molecular Weight177.17 g/mol
Exact Mass177.08
IUPAC Name5-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine
SMILESCC1=CC(C(F)(F)F)=NCCC1
InChIInChI=1S/C8H10F3N/c1-6-3-2-4-12-7(5-6)8(9,10)11/h5H,2-4H2,1H3
InChIKeyAVIZTSTWVXFXJI-UHFFFAOYSA-N
XLogP2.73
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.17
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine?
The IUPAC name of 5-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine (CID 162563885) is 5-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine.
What is the SMILES notation for 5-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine?
The canonical SMILES for 5-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine is CC1=CC(C(F)(F)F)=NCCC1.
What is the InChIKey of 5-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine?
The InChIKey is AVIZTSTWVXFXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N/c1-6-3-2-4-12-7(5-6)8(9,10)11/h5H,2-4H2,1H3.
What are the key properties of 5-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine?
5-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine has a molecular weight of 177.17 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine is sourced from PubChem (CID 162563885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).