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

C8H7F4N — CID 137467808

IUPAC6-fluoro-7-methyl-4-(trifluoromethyl)-3H-azepine
SMILESCC1=C(F)C=C(C(F)(F)F)CC=N1
InChIInChI=1S/C8H7F4N/c1-5-7(9)4-6(2-3-13-5)8(10,11)12/h3-4H,2H2,1H3
InChIKeyVZOPHRLNOGWRBX-UHFFFAOYSA-N
MW193.14 g/mol
LogP3.15
Rot. Bonds

About 6-fluoro-7-methyl-4-(trifluoromethyl)-3H-azepine

6-fluoro-7-methyl-4-(trifluoromethyl)-3H-azepine (PubChem CID 137467808) has the molecular formula C8H7F4N and a molecular weight of 193.14 g/mol. Its IUPAC name is 6-fluoro-7-methyl-4-(trifluoromethyl)-3H-azepine.

Molecular Properties

Compound Name6-fluoro-7-methyl-4-(trifluoromethyl)-3H-azepine
PubChem CID137467808
Molecular FormulaC8H7F4N
Molecular Weight193.14 g/mol
Exact Mass193.05
IUPAC Name6-fluoro-7-methyl-4-(trifluoromethyl)-3H-azepine
SMILESCC1=C(F)C=C(C(F)(F)F)CC=N1
InChIInChI=1S/C8H7F4N/c1-5-7(9)4-6(2-3-13-5)8(10,11)12/h3-4H,2H2,1H3
InChIKeyVZOPHRLNOGWRBX-UHFFFAOYSA-N
XLogP3.15
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.14
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3E)-5-(trifluoromethyl)hexa-3,5-dien-3-yl]propan-1-imine
CID 126612017
N-[(2E)-4-(trifluoromethyl)penta-2,4-dien-2-yl]ethanimine
CID 139320155
9-methyl-3-(trifluoromethyl)-6H-pyrido[2,3-c]azepine
CID 144677748
N-[(1E)-1-[3-methylidene-5-(trifluoromethyl)-2-pyridinylidene]ethyl]ethanimine
CID 144677811
4-methyl-6-(trifluoromethyl)-3H-azepine
CID 156452760
N-[(2E,4Z)-3-fluoro-4-methylhexa-2,4-dien-2-yl]ethanimine
CID 163860907
7-Fluoro-6,8-dimethyl-3,4-dihydroazocine
CID 164175866
5-Methyl-2-(trifluoromethyl)-1-azacyclohepta-2,3,5,7-tetraene
CID 167158559
(E)-4,4,4-trifluoro-3-methyl-N-[(E)-1,1,1-trifluoropent-2-en-2-yl]but-2-en-1-imine
CID 170098100
(E)-2-(1,1-difluoroethyl)-N-penta-2,3-dien-2-ylbut-2-en-1-imine
CID 171492888
6-(1,1-Difluoroethyl)-2-methyl-1-azacyclohepta-2,3,5,7-tetraene
CID 171493564
4-methyl-7-(trifluoromethyl)-3H-azepine
CID 143072357

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-methyl-4-(trifluoromethyl)-3H-azepine?
The IUPAC name of 6-fluoro-7-methyl-4-(trifluoromethyl)-3H-azepine (CID 137467808) is 6-fluoro-7-methyl-4-(trifluoromethyl)-3H-azepine.
What is the SMILES notation for 6-fluoro-7-methyl-4-(trifluoromethyl)-3H-azepine?
The canonical SMILES for 6-fluoro-7-methyl-4-(trifluoromethyl)-3H-azepine is CC1=C(F)C=C(C(F)(F)F)CC=N1.
What is the InChIKey of 6-fluoro-7-methyl-4-(trifluoromethyl)-3H-azepine?
The InChIKey is VZOPHRLNOGWRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F4N/c1-5-7(9)4-6(2-3-13-5)8(10,11)12/h3-4H,2H2,1H3.
What are the key properties of 6-fluoro-7-methyl-4-(trifluoromethyl)-3H-azepine?
6-fluoro-7-methyl-4-(trifluoromethyl)-3H-azepine has a molecular weight of 193.14 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-methyl-4-(trifluoromethyl)-3H-azepine is sourced from PubChem (CID 137467808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).