3-ethyl-4-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine

C10H14F3N — CID 123328657

IUPAC3-ethyl-4-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine
SMILESCCC1CN=C(C(F)(F)F)C=CC1C
InChIInChI=1S/C10H14F3N/c1-3-8-6-14-9(10(11,12)13)5-4-7(8)2/h4-5,7-8H,3,6H2,1-2H3
InChIKeyHHIINKVQEBIZJG-UHFFFAOYSA-N
MW205.22 g/mol
LogP3.22
Rot. Bonds1

About 3-ethyl-4-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine

3-ethyl-4-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine (PubChem CID 123328657) has the molecular formula C10H14F3N and a molecular weight of 205.22 g/mol. Its IUPAC name is 3-ethyl-4-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine.

Molecular Properties

Compound Name3-ethyl-4-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine
PubChem CID123328657
Molecular FormulaC10H14F3N
Molecular Weight205.22 g/mol
Exact Mass205.11
IUPAC Name3-ethyl-4-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine
SMILESCCC1CN=C(C(F)(F)F)C=CC1C
InChIInChI=1S/C10H14F3N/c1-3-8-6-14-9(10(11,12)13)5-4-7(8)2/h4-5,7-8H,3,6H2,1-2H3
InChIKeyHHIINKVQEBIZJG-UHFFFAOYSA-N
XLogP3.22
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-propan-2-yl-7-(trifluoromethyl)-4H-azepine
CID 90882163
[3,5-Dimethyl-4-(trifluoromethyl)-2,3,4,5-tetrahydroazocin-8-yl]methanamine
CID 123722045
4-ethyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine
CID 137474084
(Z)-N-ethyl-7-methyl-6-(trifluoromethyl)oct-2-en-4-imine
CID 166470434
(Z)-1,1,1-trifluoro-N,5-dimethylhept-3-en-2-imine
CID 167146607
(5S)-N-ethyl-7-fluoro-5,6-dimethylcyclohept-2-en-1-imine
CID 173683200

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine?
The IUPAC name of 3-ethyl-4-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine (CID 123328657) is 3-ethyl-4-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine.
What is the SMILES notation for 3-ethyl-4-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine?
The canonical SMILES for 3-ethyl-4-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine is CCC1CN=C(C(F)(F)F)C=CC1C.
What is the InChIKey of 3-ethyl-4-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine?
The InChIKey is HHIINKVQEBIZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N/c1-3-8-6-14-9(10(11,12)13)5-4-7(8)2/h4-5,7-8H,3,6H2,1-2H3.
What are the key properties of 3-ethyl-4-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine?
3-ethyl-4-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine has a molecular weight of 205.22 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine is sourced from PubChem (CID 123328657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).