7-methyl-4-(trifluoromethyl)-4,5-dihydro-3H-azepine

C8H10F3N — CID 162546787

IUPAC7-methyl-4-(trifluoromethyl)-4,5-dihydro-3H-azepine
SMILESCC1=CCC(C(F)(F)F)CC=N1
InChIInChI=1S/C8H10F3N/c1-6-2-3-7(4-5-12-6)8(9,10)11/h2,5,7H,3-4H2,1H3
InChIKeySDXGUQUWSGVQHL-UHFFFAOYSA-N
MW177.17 g/mol
LogP2.93
Rot. Bonds

About 7-methyl-4-(trifluoromethyl)-4,5-dihydro-3H-azepine

7-methyl-4-(trifluoromethyl)-4,5-dihydro-3H-azepine (PubChem CID 162546787) has the molecular formula C8H10F3N and a molecular weight of 177.17 g/mol. Its IUPAC name is 7-methyl-4-(trifluoromethyl)-4,5-dihydro-3H-azepine.

Molecular Properties

Compound Name7-methyl-4-(trifluoromethyl)-4,5-dihydro-3H-azepine
PubChem CID162546787
Molecular FormulaC8H10F3N
Molecular Weight177.17 g/mol
Exact Mass177.08
IUPAC Name7-methyl-4-(trifluoromethyl)-4,5-dihydro-3H-azepine
SMILESCC1=CCC(C(F)(F)F)CC=N1
InChIInChI=1S/C8H10F3N/c1-6-2-3-7(4-5-12-6)8(9,10)11/h2,5,7H,3-4H2,1H3
InChIKeySDXGUQUWSGVQHL-UHFFFAOYSA-N
XLogP2.93
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.17
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,5-dimethyl-3-(2,2,2-trifluoroethyl)-3H-pyrrole
CID 69174235
3,4-Dimethyl-6-(trifluoromethyl)-3,4-dihydropyridine
CID 70320305
6-Methyl-3-(trifluoromethyl)-3,4-dihydropyridine
CID 89130189
3-Methyl-6-(trifluoromethyl)-3,4-dihydropyridine
CID 89136331
6-Methyl-4-(trifluoromethyl)-3,4-dihydropyridine
CID 89822863
(7Z)-8-propan-2-yl-2-(trifluoromethyl)-5,6-dihydro-4H-azonine
CID 90882963
6-(1,1-Difluoroethyl)-3-methyl-3,4-dihydropyridine
CID 91226966
4,7-dimethyl-5-(1,1,2-trifluoroethyl)-4,5-dihydro-3H-azepine
CID 123254628
3-Fluoro-4,6-dimethyl-3,4-dihydropyridine
CID 129196332
4-Methyl-6-(trifluoromethyl)-3,4-dihydropyridine
CID 135161345
(Z)-2-propan-2-yl-N-(3,3,3-trifluoroprop-1-en-2-yl)hept-2-en-1-imine
CID 139297390
4,6-Dimethyl-3-(trifluoromethyl)-3,4-dihydropyridine
CID 141794085

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-(trifluoromethyl)-4,5-dihydro-3H-azepine?
The IUPAC name of 7-methyl-4-(trifluoromethyl)-4,5-dihydro-3H-azepine (CID 162546787) is 7-methyl-4-(trifluoromethyl)-4,5-dihydro-3H-azepine.
What is the SMILES notation for 7-methyl-4-(trifluoromethyl)-4,5-dihydro-3H-azepine?
The canonical SMILES for 7-methyl-4-(trifluoromethyl)-4,5-dihydro-3H-azepine is CC1=CCC(C(F)(F)F)CC=N1.
What is the InChIKey of 7-methyl-4-(trifluoromethyl)-4,5-dihydro-3H-azepine?
The InChIKey is SDXGUQUWSGVQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N/c1-6-2-3-7(4-5-12-6)8(9,10)11/h2,5,7H,3-4H2,1H3.
What are the key properties of 7-methyl-4-(trifluoromethyl)-4,5-dihydro-3H-azepine?
7-methyl-4-(trifluoromethyl)-4,5-dihydro-3H-azepine has a molecular weight of 177.17 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-(trifluoromethyl)-4,5-dihydro-3H-azepine is sourced from PubChem (CID 162546787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).