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

C8H8F3N — CID 142010060

IUPAC2-methyl-3-(trifluoromethyl)-4H-azepine
SMILESCC1=C(C(F)(F)F)CC=CC=N1
InChIInChI=1S/C8H8F3N/c1-6-7(8(9,10)11)4-2-3-5-12-6/h2-3,5H,4H2,1H3
InChIKeyQKRUYAQETLQKIT-UHFFFAOYSA-N
MW175.15 g/mol
LogP2.85
Rot. Bonds

About 2-methyl-3-(trifluoromethyl)-4H-azepine

2-methyl-3-(trifluoromethyl)-4H-azepine (PubChem CID 142010060) has the molecular formula C8H8F3N and a molecular weight of 175.15 g/mol. Its IUPAC name is 2-methyl-3-(trifluoromethyl)-4H-azepine.

Molecular Properties

Compound Name2-methyl-3-(trifluoromethyl)-4H-azepine
PubChem CID142010060
Molecular FormulaC8H8F3N
Molecular Weight175.15 g/mol
Exact Mass175.06
IUPAC Name2-methyl-3-(trifluoromethyl)-4H-azepine
SMILESCC1=C(C(F)(F)F)CC=CC=N1
InChIInChI=1S/C8H8F3N/c1-6-7(8(9,10)11)4-2-3-5-12-6/h2-3,5H,4H2,1H3
InChIKeyQKRUYAQETLQKIT-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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Related Compounds

5,7-Dimethyl-2-trifluoromethyl-4H-azepine
CID 14610094
3,7-dimethyl-2-(trifluoromethyl)-4H-azepine
CID 134915987
(Z)-2-ethyl-N-(3,3,3-trifluoroprop-1-en-2-yl)but-2-en-1-imine
CID 89210806
(2Z,3Z)-2-(1-fluoroethylidene)-3-(3-fluoropropylidene)pyridine
CID 89255552
N,3-dimethyl-4-methylidene-6-(trifluoromethyl)octa-2,5,7-trien-1-imine
CID 90705158
7,7,7-trifluoro-N,3,6-trimethyl-4-methylidenehepta-2,5-dien-1-imine
CID 90705914
N-(2-fluoro-4-methylpent-2-en-3-yl)prop-2-en-1-imine
CID 91152307
N-[2-methyl-3-methylidene-5-(trifluoromethyl)hepta-1,4,6-trienyl]ethanimine
CID 91593348
N-[(E)-1,1-difluoro-3-methylpent-2-en-2-yl]prop-2-en-1-imine
CID 117825719
(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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(trifluoromethyl)-4H-azepine?
The IUPAC name of 2-methyl-3-(trifluoromethyl)-4H-azepine (CID 142010060) is 2-methyl-3-(trifluoromethyl)-4H-azepine.
What is the SMILES notation for 2-methyl-3-(trifluoromethyl)-4H-azepine?
The canonical SMILES for 2-methyl-3-(trifluoromethyl)-4H-azepine is CC1=C(C(F)(F)F)CC=CC=N1.
What is the InChIKey of 2-methyl-3-(trifluoromethyl)-4H-azepine?
The InChIKey is QKRUYAQETLQKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N/c1-6-7(8(9,10)11)4-2-3-5-12-6/h2-3,5H,4H2,1H3.
What are the key properties of 2-methyl-3-(trifluoromethyl)-4H-azepine?
2-methyl-3-(trifluoromethyl)-4H-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 2-methyl-3-(trifluoromethyl)-4H-azepine is sourced from PubChem (CID 142010060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).