3-propan-2-yl-7-(trifluoromethyl)-2H-azepine

C10H12F3N — CID 126748774

IUPAC3-propan-2-yl-7-(trifluoromethyl)-2H-azepine
SMILESCC(C)C1=CC=CC(C(F)(F)F)=NC1
InChIInChI=1S/C10H12F3N/c1-7(2)8-4-3-5-9(14-6-8)10(11,12)13/h3-5,7H,6H2,1-2H3
InChIKeyARNKKEQLTQMGJC-UHFFFAOYSA-N
MW203.21 g/mol
LogP3.14
Rot. Bonds1

About 3-propan-2-yl-7-(trifluoromethyl)-2H-azepine

3-propan-2-yl-7-(trifluoromethyl)-2H-azepine (PubChem CID 126748774) has the molecular formula C10H12F3N and a molecular weight of 203.21 g/mol. Its IUPAC name is 3-propan-2-yl-7-(trifluoromethyl)-2H-azepine.

Molecular Properties

Compound Name3-propan-2-yl-7-(trifluoromethyl)-2H-azepine
PubChem CID126748774
Molecular FormulaC10H12F3N
Molecular Weight203.21 g/mol
Exact Mass203.09
IUPAC Name3-propan-2-yl-7-(trifluoromethyl)-2H-azepine
SMILESCC(C)C1=CC=CC(C(F)(F)F)=NC1
InChIInChI=1S/C10H12F3N/c1-7(2)8-4-3-5-9(14-6-8)10(11,12)13/h3-5,7H,6H2,1-2H3
InChIKeyARNKKEQLTQMGJC-UHFFFAOYSA-N
XLogP3.14
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.21
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-7-(trifluoromethyl)-2H-azepine?
The IUPAC name of 3-propan-2-yl-7-(trifluoromethyl)-2H-azepine (CID 126748774) is 3-propan-2-yl-7-(trifluoromethyl)-2H-azepine.
What is the SMILES notation for 3-propan-2-yl-7-(trifluoromethyl)-2H-azepine?
The canonical SMILES for 3-propan-2-yl-7-(trifluoromethyl)-2H-azepine is CC(C)C1=CC=CC(C(F)(F)F)=NC1.
What is the InChIKey of 3-propan-2-yl-7-(trifluoromethyl)-2H-azepine?
The InChIKey is ARNKKEQLTQMGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N/c1-7(2)8-4-3-5-9(14-6-8)10(11,12)13/h3-5,7H,6H2,1-2H3.
What are the key properties of 3-propan-2-yl-7-(trifluoromethyl)-2H-azepine?
3-propan-2-yl-7-(trifluoromethyl)-2H-azepine has a molecular weight of 203.21 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-7-(trifluoromethyl)-2H-azepine is sourced from PubChem (CID 126748774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).