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

C11H16F3N — CID 143347099

IUPACethane;5-ethyl-2-(trifluoromethyl)-3H-azepine
SMILESCC.CCC1=CCC(C(F)(F)F)=NC=C1
InChIInChI=1S/C9H10F3N.C2H6/c1-2-7-3-4-8(9(10,11)12)13-6-5-7;1-2/h3,5-6H,2,4H2,1H3;1-2H3
InChIKeyLASPHQIQHOCNJO-UHFFFAOYSA-N
MW219.25 g/mol
LogP4.27
Rot. Bonds1

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

ethane;5-ethyl-2-(trifluoromethyl)-3H-azepine (PubChem CID 143347099) has the molecular formula C11H16F3N and a molecular weight of 219.25 g/mol. Its IUPAC name is ethane;5-ethyl-2-(trifluoromethyl)-3H-azepine.

Molecular Properties

Compound Nameethane;5-ethyl-2-(trifluoromethyl)-3H-azepine
PubChem CID143347099
Molecular FormulaC11H16F3N
Molecular Weight219.25 g/mol
Exact Mass219.12
IUPAC Nameethane;5-ethyl-2-(trifluoromethyl)-3H-azepine
SMILESCC.CCC1=CCC(C(F)(F)F)=NC=C1
InChIInChI=1S/C9H10F3N.C2H6/c1-2-7-3-4-8(9(10,11)12)13-6-5-7;1-2/h3,5-6H,2,4H2,1H3;1-2H3
InChIKeyLASPHQIQHOCNJO-UHFFFAOYSA-N
XLogP4.27
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.25
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;5-ethyl-2-(trifluoromethyl)-3H-azepine?
The IUPAC name of ethane;5-ethyl-2-(trifluoromethyl)-3H-azepine (CID 143347099) is ethane;5-ethyl-2-(trifluoromethyl)-3H-azepine.
What is the SMILES notation for ethane;5-ethyl-2-(trifluoromethyl)-3H-azepine?
The canonical SMILES for ethane;5-ethyl-2-(trifluoromethyl)-3H-azepine is CC.CCC1=CCC(C(F)(F)F)=NC=C1.
What is the InChIKey of ethane;5-ethyl-2-(trifluoromethyl)-3H-azepine?
The InChIKey is LASPHQIQHOCNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N.C2H6/c1-2-7-3-4-8(9(10,11)12)13-6-5-7;1-2/h3,5-6H,2,4H2,1H3;1-2H3.
What are the key properties of ethane;5-ethyl-2-(trifluoromethyl)-3H-azepine?
ethane;5-ethyl-2-(trifluoromethyl)-3H-azepine has a molecular weight of 219.25 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-ethyl-2-(trifluoromethyl)-3H-azepine is sourced from PubChem (CID 143347099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).