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

C9H10F3N — CID 143347100

IUPAC5-ethyl-2-(trifluoromethyl)-3H-azepine
SMILESCCC1=CCC(C(F)(F)F)=NC=C1
InChIInChI=1S/C9H10F3N/c1-2-7-3-4-8(9(10,11)12)13-6-5-7/h3,5-6H,2,4H2,1H3
InChIKeyJTIVFZCFSRWDSS-UHFFFAOYSA-N
MW189.18 g/mol
LogP3.24
Rot. Bonds1

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

5-ethyl-2-(trifluoromethyl)-3H-azepine (PubChem CID 143347100) has the molecular formula C9H10F3N and a molecular weight of 189.18 g/mol. Its IUPAC name is 5-ethyl-2-(trifluoromethyl)-3H-azepine.

Molecular Properties

Compound Name5-ethyl-2-(trifluoromethyl)-3H-azepine
PubChem CID143347100
Molecular FormulaC9H10F3N
Molecular Weight189.18 g/mol
Exact Mass189.08
IUPAC Name5-ethyl-2-(trifluoromethyl)-3H-azepine
SMILESCCC1=CCC(C(F)(F)F)=NC=C1
InChIInChI=1S/C9H10F3N/c1-2-7-3-4-8(9(10,11)12)13-6-5-7/h3,5-6H,2,4H2,1H3
InChIKeyJTIVFZCFSRWDSS-UHFFFAOYSA-N
XLogP3.24
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.18
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(trifluoromethyl)-3H-azepine?
The IUPAC name of 5-ethyl-2-(trifluoromethyl)-3H-azepine (CID 143347100) is 5-ethyl-2-(trifluoromethyl)-3H-azepine.
What is the SMILES notation for 5-ethyl-2-(trifluoromethyl)-3H-azepine?
The canonical SMILES for 5-ethyl-2-(trifluoromethyl)-3H-azepine is CCC1=CCC(C(F)(F)F)=NC=C1.
What is the InChIKey of 5-ethyl-2-(trifluoromethyl)-3H-azepine?
The InChIKey is JTIVFZCFSRWDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N/c1-2-7-3-4-8(9(10,11)12)13-6-5-7/h3,5-6H,2,4H2,1H3.
What are the key properties of 5-ethyl-2-(trifluoromethyl)-3H-azepine?
5-ethyl-2-(trifluoromethyl)-3H-azepine has a molecular weight of 189.18 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(trifluoromethyl)-3H-azepine is sourced from PubChem (CID 143347100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).