3-ethyl-2-methyl-5-(trifluoromethyl)-4H-azepine

C10H12F3N — CID 123620995

IUPAC3-ethyl-2-methyl-5-(trifluoromethyl)-4H-azepine
SMILESCCC1=C(C)N=CC=C(C(F)(F)F)C1
InChIInChI=1S/C10H12F3N/c1-3-8-6-9(10(11,12)13)4-5-14-7(8)2/h4-5H,3,6H2,1-2H3
InChIKeyTXXRAIHFNQNJPL-UHFFFAOYSA-N
MW203.21 g/mol
LogP3.63
Rot. Bonds1

About 3-ethyl-2-methyl-5-(trifluoromethyl)-4H-azepine

3-ethyl-2-methyl-5-(trifluoromethyl)-4H-azepine (PubChem CID 123620995) has the molecular formula C10H12F3N and a molecular weight of 203.21 g/mol. Its IUPAC name is 3-ethyl-2-methyl-5-(trifluoromethyl)-4H-azepine.

Molecular Properties

Compound Name3-ethyl-2-methyl-5-(trifluoromethyl)-4H-azepine
PubChem CID123620995
Molecular FormulaC10H12F3N
Molecular Weight203.21 g/mol
Exact Mass203.09
IUPAC Name3-ethyl-2-methyl-5-(trifluoromethyl)-4H-azepine
SMILESCCC1=C(C)N=CC=C(C(F)(F)F)C1
InChIInChI=1S/C10H12F3N/c1-3-8-6-9(10(11,12)13)4-5-14-7(8)2/h4-5H,3,6H2,1-2H3
InChIKeyTXXRAIHFNQNJPL-UHFFFAOYSA-N
XLogP3.63
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.21
LogP ≤ 53.63
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
N-[(E)-1,1-difluoro-3-methylpent-2-en-2-yl]prop-2-en-1-imine
CID 117825719
N-pent-2-en-2-yl-2-(trifluoromethyl)prop-2-en-1-imine
CID 123975815
(2E,6E)-3-methyl-6-(trifluoromethyl)-4,5-dihydroazocine
CID 130243053
2-fluoro-N-[(Z)-3-methylhex-2-en-2-yl]prop-2-en-1-imine
CID 131982774
3-methyl-6-(trifluoromethyl)-4H-azepine
CID 138629228
2-methyl-3-(trifluoromethyl)-4H-azepine
CID 142010060
N-[(Z)-pent-2-en-3-yl]-2-(trifluoromethyl)prop-2-en-1-imine
CID 142010061
2,4-Dimethyl-4-(trifluoromethyl)azepine
CID 142253951
(E)-N-(3-methylpent-2-en-2-yl)-2-(trifluoromethyl)but-2-en-1-imine
CID 153358122
N-[(E)-4,4,4-trifluoro-3-[(2-methylcycloprop-2-en-1-yl)methyl]but-2-en-2-yl]ethanimine
CID 163979425
[5-ethyl-7-(trifluoromethyl)-4H-azepin-2-yl]methanimine
CID 164143788

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methyl-5-(trifluoromethyl)-4H-azepine?
The IUPAC name of 3-ethyl-2-methyl-5-(trifluoromethyl)-4H-azepine (CID 123620995) is 3-ethyl-2-methyl-5-(trifluoromethyl)-4H-azepine.
What is the SMILES notation for 3-ethyl-2-methyl-5-(trifluoromethyl)-4H-azepine?
The canonical SMILES for 3-ethyl-2-methyl-5-(trifluoromethyl)-4H-azepine is CCC1=C(C)N=CC=C(C(F)(F)F)C1.
What is the InChIKey of 3-ethyl-2-methyl-5-(trifluoromethyl)-4H-azepine?
The InChIKey is TXXRAIHFNQNJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N/c1-3-8-6-9(10(11,12)13)4-5-14-7(8)2/h4-5H,3,6H2,1-2H3.
What are the key properties of 3-ethyl-2-methyl-5-(trifluoromethyl)-4H-azepine?
3-ethyl-2-methyl-5-(trifluoromethyl)-4H-azepine has a molecular weight of 203.21 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methyl-5-(trifluoromethyl)-4H-azepine is sourced from PubChem (CID 123620995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).