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

C9H12F3N — CID 137474084

IUPAC4-ethyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine
SMILESCCC1C=CC(C(F)(F)F)=NCC1
InChIInChI=1S/C9H12F3N/c1-2-7-3-4-8(9(10,11)12)13-6-5-7/h3-4,7H,2,5-6H2,1H3
InChIKeyWYSQFJOLSHVKRM-UHFFFAOYSA-N
MW191.20 g/mol
LogP2.98
Rot. Bonds1

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

4-ethyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine (PubChem CID 137474084) has the molecular formula C9H12F3N and a molecular weight of 191.20 g/mol. Its IUPAC name is 4-ethyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine.

Molecular Properties

Compound Name4-ethyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine
PubChem CID137474084
Molecular FormulaC9H12F3N
Molecular Weight191.20 g/mol
Exact Mass191.09
IUPAC Name4-ethyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine
SMILESCCC1C=CC(C(F)(F)F)=NCC1
InChIInChI=1S/C9H12F3N/c1-2-7-3-4-8(9(10,11)12)13-6-5-7/h3-4,7H,2,5-6H2,1H3
InChIKeyWYSQFJOLSHVKRM-UHFFFAOYSA-N
XLogP2.98
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.20
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine?
The IUPAC name of 4-ethyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine (CID 137474084) is 4-ethyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine.
What is the SMILES notation for 4-ethyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine?
The canonical SMILES for 4-ethyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine is CCC1C=CC(C(F)(F)F)=NCC1.
What is the InChIKey of 4-ethyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine?
The InChIKey is WYSQFJOLSHVKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N/c1-2-7-3-4-8(9(10,11)12)13-6-5-7/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 4-ethyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine?
4-ethyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine has a molecular weight of 191.20 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-7-(trifluoromethyl)-3,4-dihydro-2H-azepine is sourced from PubChem (CID 137474084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).