3-methyl-6-(trifluoromethyl)-4H-azepine

C8H8F3N — CID 138629228

IUPAC3-methyl-6-(trifluoromethyl)-4H-azepine
SMILESCC1=CN=CC(=CC1)C(F)(F)F
InChIInChI=1S/C8H8F3N/c1-6-2-3-7(5-12-4-6)8(9,10)11/h3-5H,2H2,1H3
InChIKeyDHMQAWGERLHVLE-UHFFFAOYSA-N
MW175.15 g/mol
LogP1.60
Rot. Bonds

About 3-methyl-6-(trifluoromethyl)-4H-azepine

3-methyl-6-(trifluoromethyl)-4H-azepine (PubChem CID 138629228) has the molecular formula C8H8F3N and a molecular weight of 175.15 g/mol. Its IUPAC name is 3-methyl-6-(trifluoromethyl)-4H-azepine.

Molecular Properties

Compound Name3-methyl-6-(trifluoromethyl)-4H-azepine
PubChem CID138629228
Molecular FormulaC8H8F3N
Molecular Weight175.15 g/mol
Exact Mass175.06
IUPAC Name3-methyl-6-(trifluoromethyl)-4H-azepine
SMILESCC1=CN=CC(=CC1)C(F)(F)F
InChIInChI=1S/C8H8F3N/c1-6-2-3-7(5-12-4-6)8(9,10)11/h3-5H,2H2,1H3
InChIKeyDHMQAWGERLHVLE-UHFFFAOYSA-N
XLogP1.60
TPSA12.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity258

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.15
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(Z)-2-ethyl-N-(3,3,3-trifluoroprop-1-en-2-yl)but-2-en-1-imine
CID 89210806
N-[2-methyl-3-methylidene-5-(trifluoromethyl)hepta-1,4,6-trienyl]ethanimine
CID 91593348
N,4-dimethyl-2-(trifluoromethyl)penta-2,4-dien-1-imine
CID 123408100
(E)-3-methyl-N-(3,3,3-trifluoropropyl)pent-2-en-1-imine
CID 123586957
3-ethyl-2-methyl-5-(trifluoromethyl)-4H-azepine
CID 123620995
N-pent-2-en-2-yl-2-(trifluoromethyl)prop-2-en-1-imine
CID 123975815
(2E,6E)-3-methyl-6-(trifluoromethyl)-4,5-dihydroazocine
CID 130243053
(E)-N-ethyl-4-fluoro-2-(trifluoromethyl)pent-2-en-1-imine
CID 137467801
2-methyl-3-(trifluoromethyl)-4H-azepine
CID 142010060
N-[(Z)-pent-2-en-3-yl]-2-(trifluoromethyl)prop-2-en-1-imine
CID 142010061
5-fluoro-6-methyl-4H-azepine
CID 142010072
N-methyl-1-[5-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]methanimine
CID 142233493

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(trifluoromethyl)-4H-azepine?
The IUPAC name of 3-methyl-6-(trifluoromethyl)-4H-azepine (CID 138629228) is 3-methyl-6-(trifluoromethyl)-4H-azepine.
What is the SMILES notation for 3-methyl-6-(trifluoromethyl)-4H-azepine?
The canonical SMILES for 3-methyl-6-(trifluoromethyl)-4H-azepine is CC1=CN=CC(=CC1)C(F)(F)F.
What is the InChIKey of 3-methyl-6-(trifluoromethyl)-4H-azepine?
The InChIKey is DHMQAWGERLHVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N/c1-6-2-3-7(5-12-4-6)8(9,10)11/h3-5H,2H2,1H3.
What are the key properties of 3-methyl-6-(trifluoromethyl)-4H-azepine?
3-methyl-6-(trifluoromethyl)-4H-azepine has a molecular weight of 175.15 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(trifluoromethyl)-4H-azepine is sourced from PubChem (CID 138629228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).