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

C10H14F3N — CID 143347215

IUPACethane;5-methyl-2-(trifluoromethyl)-3H-azepine
SMILESCC.CC1=CCC(C(F)(F)F)=NC=C1
InChIInChI=1S/C8H8F3N.C2H6/c1-6-2-3-7(8(9,10)11)12-5-4-6;1-2/h2,4-5H,3H2,1H3;1-2H3
InChIKeyOEOSKFBWJCHDTB-UHFFFAOYSA-N
MW205.22 g/mol
LogP3.88
Rot. Bonds

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

ethane;5-methyl-2-(trifluoromethyl)-3H-azepine (PubChem CID 143347215) has the molecular formula C10H14F3N and a molecular weight of 205.22 g/mol. Its IUPAC name is ethane;5-methyl-2-(trifluoromethyl)-3H-azepine.

Molecular Properties

Compound Nameethane;5-methyl-2-(trifluoromethyl)-3H-azepine
PubChem CID143347215
Molecular FormulaC10H14F3N
Molecular Weight205.22 g/mol
Exact Mass205.11
IUPAC Nameethane;5-methyl-2-(trifluoromethyl)-3H-azepine
SMILESCC.CC1=CCC(C(F)(F)F)=NC=C1
InChIInChI=1S/C8H8F3N.C2H6/c1-6-2-3-7(8(9,10)11)12-5-4-6;1-2/h2,4-5H,3H2,1H3;1-2H3
InChIKeyOEOSKFBWJCHDTB-UHFFFAOYSA-N
XLogP3.88
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-2-(trifluoromethyl)-3H-azepine?
The IUPAC name of ethane;5-methyl-2-(trifluoromethyl)-3H-azepine (CID 143347215) is ethane;5-methyl-2-(trifluoromethyl)-3H-azepine.
What is the SMILES notation for ethane;5-methyl-2-(trifluoromethyl)-3H-azepine?
The canonical SMILES for ethane;5-methyl-2-(trifluoromethyl)-3H-azepine is CC.CC1=CCC(C(F)(F)F)=NC=C1.
What is the InChIKey of ethane;5-methyl-2-(trifluoromethyl)-3H-azepine?
The InChIKey is OEOSKFBWJCHDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N.C2H6/c1-6-2-3-7(8(9,10)11)12-5-4-6;1-2/h2,4-5H,3H2,1H3;1-2H3.
What are the key properties of ethane;5-methyl-2-(trifluoromethyl)-3H-azepine?
ethane;5-methyl-2-(trifluoromethyl)-3H-azepine has a molecular weight of 205.22 g/mol, XLogP of 3.88, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-2-(trifluoromethyl)-3H-azepine is sourced from PubChem (CID 143347215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).