5,6-dimethyl-5-propyl-7-(trifluoromethyl)-2,6-dihydroazepine

C12H18F3N — CID 70309949

IUPAC5,6-dimethyl-5-propyl-7-(trifluoromethyl)-2,6-dihydroazepine
SMILESCCCC1(C)C=CCN=C(C(F)(F)F)C1C
InChIInChI=1S/C12H18F3N/c1-4-6-11(3)7-5-8-16-10(9(11)2)12(13,14)15/h5,7,9H,4,6,8H2,1-3H3
InChIKeyZFOVZDXYKVEZHM-UHFFFAOYSA-N
MW233.28 g/mol
LogP4.00
Rot. Bonds2

About 5,6-dimethyl-5-propyl-7-(trifluoromethyl)-2,6-dihydroazepine

5,6-dimethyl-5-propyl-7-(trifluoromethyl)-2,6-dihydroazepine (PubChem CID 70309949) has the molecular formula C12H18F3N and a molecular weight of 233.28 g/mol. Its IUPAC name is 5,6-dimethyl-5-propyl-7-(trifluoromethyl)-2,6-dihydroazepine.

Molecular Properties

Compound Name5,6-dimethyl-5-propyl-7-(trifluoromethyl)-2,6-dihydroazepine
PubChem CID70309949
Molecular FormulaC12H18F3N
Molecular Weight233.28 g/mol
Exact Mass233.14
IUPAC Name5,6-dimethyl-5-propyl-7-(trifluoromethyl)-2,6-dihydroazepine
SMILESCCCC1(C)C=CCN=C(C(F)(F)F)C1C
InChIInChI=1S/C12H18F3N/c1-4-6-11(3)7-5-8-16-10(9(11)2)12(13,14)15/h5,7,9H,4,6,8H2,1-3H3
InChIKeyZFOVZDXYKVEZHM-UHFFFAOYSA-N
XLogP4.00
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.28
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-5-propyl-7-(trifluoromethyl)-2,6-dihydroazepine?
The IUPAC name of 5,6-dimethyl-5-propyl-7-(trifluoromethyl)-2,6-dihydroazepine (CID 70309949) is 5,6-dimethyl-5-propyl-7-(trifluoromethyl)-2,6-dihydroazepine.
What is the SMILES notation for 5,6-dimethyl-5-propyl-7-(trifluoromethyl)-2,6-dihydroazepine?
The canonical SMILES for 5,6-dimethyl-5-propyl-7-(trifluoromethyl)-2,6-dihydroazepine is CCCC1(C)C=CCN=C(C(F)(F)F)C1C.
What is the InChIKey of 5,6-dimethyl-5-propyl-7-(trifluoromethyl)-2,6-dihydroazepine?
The InChIKey is ZFOVZDXYKVEZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N/c1-4-6-11(3)7-5-8-16-10(9(11)2)12(13,14)15/h5,7,9H,4,6,8H2,1-3H3.
What are the key properties of 5,6-dimethyl-5-propyl-7-(trifluoromethyl)-2,6-dihydroazepine?
5,6-dimethyl-5-propyl-7-(trifluoromethyl)-2,6-dihydroazepine has a molecular weight of 233.28 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-5-propyl-7-(trifluoromethyl)-2,6-dihydroazepine is sourced from PubChem (CID 70309949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).