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

C8H8F3N — CID 142851450

IUPAC3-methyl-7-(trifluoromethyl)-4H-azepine
SMILESCC1=CN=C(C(F)(F)F)C=CC1
InChIInChI=1S/C8H8F3N/c1-6-3-2-4-7(12-5-6)8(9,10)11/h2,4-5H,3H2,1H3
InChIKeyZILHEFFTTBIXCL-UHFFFAOYSA-N
MW175.15 g/mol
LogP2.85
Rot. Bonds

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

3-methyl-7-(trifluoromethyl)-4H-azepine (PubChem CID 142851450) has the molecular formula C8H8F3N and a molecular weight of 175.15 g/mol. Its IUPAC name is 3-methyl-7-(trifluoromethyl)-4H-azepine.

Molecular Properties

Compound Name3-methyl-7-(trifluoromethyl)-4H-azepine
PubChem CID142851450
Molecular FormulaC8H8F3N
Molecular Weight175.15 g/mol
Exact Mass175.06
IUPAC Name3-methyl-7-(trifluoromethyl)-4H-azepine
SMILESCC1=CN=C(C(F)(F)F)C=CC1
InChIInChI=1S/C8H8F3N/c1-6-3-2-4-7(12-5-6)8(9,10)11/h2,4-5H,3H2,1H3
InChIKeyZILHEFFTTBIXCL-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

4,4-Difluoro-1-benzazepine
CID 70291399
5,7-Dimethyl-2-trifluoromethyl-4H-azepine
CID 14610094
3,7-dimethyl-2-(trifluoromethyl)-4H-azepine
CID 134915987
1,1,1-trifluoro-N-[(E)-2-methylbut-1-enyl]but-3-en-2-imine
CID 88900846
3-propan-2-yl-7-(trifluoromethyl)-4H-azepine
CID 90882163
(Z)-6,6-difluoro-N-methyl-5-methylidenehept-3-en-2-imine
CID 91123661
N-[(E)-1,1-difluoro-3-methylpent-2-en-2-yl]prop-2-en-1-imine
CID 117825719
1,1,1-trifluoro-N,4-dimethylhex-3-en-2-imine
CID 123152051
N,2-dimethyl-6-(trifluoromethyl)cyclohepta-2,6-dien-1-imine
CID 123513819
(3E)-N-ethyl-4-(trifluoromethyl)hexa-3,5-dien-2-imine
CID 123705581
(E)-N-methyl-4-(trifluoromethyl)hex-3-en-2-imine
CID 123923109
7-methyl-5-(trifluoromethyl)-2H-azepine
CID 131996184

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(trifluoromethyl)-4H-azepine?
The IUPAC name of 3-methyl-7-(trifluoromethyl)-4H-azepine (CID 142851450) is 3-methyl-7-(trifluoromethyl)-4H-azepine.
What is the SMILES notation for 3-methyl-7-(trifluoromethyl)-4H-azepine?
The canonical SMILES for 3-methyl-7-(trifluoromethyl)-4H-azepine is CC1=CN=C(C(F)(F)F)C=CC1.
What is the InChIKey of 3-methyl-7-(trifluoromethyl)-4H-azepine?
The InChIKey is ZILHEFFTTBIXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N/c1-6-3-2-4-7(12-5-6)8(9,10)11/h2,4-5H,3H2,1H3.
What are the key properties of 3-methyl-7-(trifluoromethyl)-4H-azepine?
3-methyl-7-(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 3-methyl-7-(trifluoromethyl)-4H-azepine is sourced from PubChem (CID 142851450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).