4-methyl-7-(trifluoromethyl)-3H-azepine

C8H8F3N — CID 143072357

IUPAC4-methyl-7-(trifluoromethyl)-3H-azepine
SMILESCC1=CC=C(C(F)(F)F)N=CC1
InChIInChI=1S/C8H8F3N/c1-6-2-3-7(8(9,10)11)12-5-4-6/h2-3,5H,4H2,1H3
InChIKeyFMPQWQMBAQOMHM-UHFFFAOYSA-N
MW175.15 g/mol
LogP2.85
Rot. Bonds

About 4-methyl-7-(trifluoromethyl)-3H-azepine

4-methyl-7-(trifluoromethyl)-3H-azepine (PubChem CID 143072357) has the molecular formula C8H8F3N and a molecular weight of 175.15 g/mol. Its IUPAC name is 4-methyl-7-(trifluoromethyl)-3H-azepine.

Molecular Properties

Compound Name4-methyl-7-(trifluoromethyl)-3H-azepine
PubChem CID143072357
Molecular FormulaC8H8F3N
Molecular Weight175.15 g/mol
Exact Mass175.06
IUPAC Name4-methyl-7-(trifluoromethyl)-3H-azepine
SMILESCC1=CC=C(C(F)(F)F)N=CC1
InChIInChI=1S/C8H8F3N/c1-6-2-3-7(8(9,10)11)12-5-4-6/h2-3,5H,4H2,1H3
InChIKeyFMPQWQMBAQOMHM-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

(Z)-2-ethyl-N-(3,3,3-trifluoroprop-1-en-2-yl)but-2-en-1-imine
CID 89210806
5,7-difluoro-3-methyl-3H-azepine
CID 89329742
N-[(E)-1,1-difluoro-3-methylpent-2-en-2-yl]prop-2-en-1-imine
CID 117825719
N,4-dimethyl-2-(trifluoromethyl)penta-2,4-dien-1-imine
CID 123408100
(3Z)-2,6-difluoro-N,4-dimethylhexa-3,5-dien-1-imine
CID 123726188
N-(6,6,6-trifluoro-5-methylhexa-2,4-dien-2-yl)butan-1-imine
CID 123900546
N-pent-2-en-2-yl-2-(trifluoromethyl)prop-2-en-1-imine
CID 123975815
N-[(3E)-5-(trifluoromethyl)hexa-3,5-dien-3-yl]propan-1-imine
CID 126612017
2-methylidene-N-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]butan-1-imine
CID 129171334
(2E)-5-ethenyl-2-[(2Z)-2-(2,2,2-trifluoroethyl)penta-2,4-dienylidene]-3H-pyridine
CID 129276493
(2Z,5E)-7,7-difluoro-6-methyl-N-[(3Z)-penta-1,3-dien-2-yl]octa-2,5-dien-1-imine
CID 130414005
7-fluoro-6-methyl-3H-azepine
CID 135211562

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-(trifluoromethyl)-3H-azepine?
The IUPAC name of 4-methyl-7-(trifluoromethyl)-3H-azepine (CID 143072357) is 4-methyl-7-(trifluoromethyl)-3H-azepine.
What is the SMILES notation for 4-methyl-7-(trifluoromethyl)-3H-azepine?
The canonical SMILES for 4-methyl-7-(trifluoromethyl)-3H-azepine is CC1=CC=C(C(F)(F)F)N=CC1.
What is the InChIKey of 4-methyl-7-(trifluoromethyl)-3H-azepine?
The InChIKey is FMPQWQMBAQOMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N/c1-6-2-3-7(8(9,10)11)12-5-4-6/h2-3,5H,4H2,1H3.
What are the key properties of 4-methyl-7-(trifluoromethyl)-3H-azepine?
4-methyl-7-(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 4-methyl-7-(trifluoromethyl)-3H-azepine is sourced from PubChem (CID 143072357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).