6-(2,2-dimethylpropyl)-3-methyl-2-(trifluoromethyl)-4,5-dihydroazocine

C14H20F3N — CID 123988049

IUPAC6-(2,2-dimethylpropyl)-3-methyl-2-(trifluoromethyl)-4,5-dihydroazocine
SMILESCC1=C(C(F)(F)F)/N=C\C=C(CC(C)(C)C)CC1
InChIInChI=1S/C14H20F3N/c1-10-5-6-11(9-13(2,3)4)7-8-18-12(10)14(15,16)17/h7-8H,5-6,9H2,1-4H3/b11-7?,12-10?,18-8-
InChIKeyYHVWXVBNZPEBAH-KLZNOUSNSA-N
MW259.31 g/mol
LogP5.05
Rot. Bonds1

About 6-(2,2-dimethylpropyl)-3-methyl-2-(trifluoromethyl)-4,5-dihydroazocine

6-(2,2-dimethylpropyl)-3-methyl-2-(trifluoromethyl)-4,5-dihydroazocine (PubChem CID 123988049) has the molecular formula C14H20F3N and a molecular weight of 259.31 g/mol. Its IUPAC name is 6-(2,2-dimethylpropyl)-3-methyl-2-(trifluoromethyl)-4,5-dihydroazocine.

Molecular Properties

Compound Name6-(2,2-dimethylpropyl)-3-methyl-2-(trifluoromethyl)-4,5-dihydroazocine
PubChem CID123988049
Molecular FormulaC14H20F3N
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Name6-(2,2-dimethylpropyl)-3-methyl-2-(trifluoromethyl)-4,5-dihydroazocine
SMILESCC1=C(C(F)(F)F)/N=C\C=C(CC(C)(C)C)CC1
InChIInChI=1S/C14H20F3N/c1-10-5-6-11(9-13(2,3)4)7-8-18-12(10)14(15,16)17/h7-8H,5-6,9H2,1-4H3/b11-7?,12-10?,18-8-
InChIKeyYHVWXVBNZPEBAH-KLZNOUSNSA-N
XLogP5.05
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.31
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-tert-butyl-3-ethyl-2-methyl-4H-azepine
CID 91471392

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethylpropyl)-3-methyl-2-(trifluoromethyl)-4,5-dihydroazocine?
The IUPAC name of 6-(2,2-dimethylpropyl)-3-methyl-2-(trifluoromethyl)-4,5-dihydroazocine (CID 123988049) is 6-(2,2-dimethylpropyl)-3-methyl-2-(trifluoromethyl)-4,5-dihydroazocine.
What is the SMILES notation for 6-(2,2-dimethylpropyl)-3-methyl-2-(trifluoromethyl)-4,5-dihydroazocine?
The canonical SMILES for 6-(2,2-dimethylpropyl)-3-methyl-2-(trifluoromethyl)-4,5-dihydroazocine is CC1=C(C(F)(F)F)/N=C\C=C(CC(C)(C)C)CC1.
What is the InChIKey of 6-(2,2-dimethylpropyl)-3-methyl-2-(trifluoromethyl)-4,5-dihydroazocine?
The InChIKey is YHVWXVBNZPEBAH-KLZNOUSNSA-N. The full InChI is InChI=1S/C14H20F3N/c1-10-5-6-11(9-13(2,3)4)7-8-18-12(10)14(15,16)17/h7-8H,5-6,9H2,1-4H3/b11-7?,12-10?,18-8-.
What are the key properties of 6-(2,2-dimethylpropyl)-3-methyl-2-(trifluoromethyl)-4,5-dihydroazocine?
6-(2,2-dimethylpropyl)-3-methyl-2-(trifluoromethyl)-4,5-dihydroazocine has a molecular weight of 259.31 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethylpropyl)-3-methyl-2-(trifluoromethyl)-4,5-dihydroazocine is sourced from PubChem (CID 123988049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).