(6E)-3-methyl-8-(2-methylpentan-3-ylimino)-7-(trifluoromethyl)-4,5-dihydro-3H-azocin-2-amine

C15H24F3N3 — CID 123333823

IUPAC(6E)-3-methyl-8-(2-methylpentan-3-ylimino)-7-(trifluoromethyl)-4,5-dihydro-3H-azocin-2-amine
SMILESCCC(/N=C1\N=C(\N)C(C)CC/C=C\1C(F)(F)F)C(C)C
InChIInChI=1S/C15H24F3N3/c1-5-12(9(2)3)20-14-11(15(16,17)18)8-6-7-10(4)13(19)21-14/h8-10,12H,5-7H2,1-4H3,(H2,19,20,21)/b11-8+
InChIKeyWZAGQUIFVUGJNV-DHZHZOJOSA-N
MW303.37 g/mol
LogP4.10
Rot. Bonds3

About (6E)-3-methyl-8-(2-methylpentan-3-ylimino)-7-(trifluoromethyl)-4,5-dihydro-3H-azocin-2-amine

(6E)-3-methyl-8-(2-methylpentan-3-ylimino)-7-(trifluoromethyl)-4,5-dihydro-3H-azocin-2-amine (PubChem CID 123333823) has the molecular formula C15H24F3N3 and a molecular weight of 303.37 g/mol. Its IUPAC name is (6E)-3-methyl-8-(2-methylpentan-3-ylimino)-7-(trifluoromethyl)-4,5-dihydro-3H-azocin-2-amine.

Molecular Properties

Compound Name(6E)-3-methyl-8-(2-methylpentan-3-ylimino)-7-(trifluoromethyl)-4,5-dihydro-3H-azocin-2-amine
PubChem CID123333823
Molecular FormulaC15H24F3N3
Molecular Weight303.37 g/mol
Exact Mass303.19
IUPAC Name(6E)-3-methyl-8-(2-methylpentan-3-ylimino)-7-(trifluoromethyl)-4,5-dihydro-3H-azocin-2-amine
SMILESCCC(/N=C1\N=C(\N)C(C)CC/C=C\1C(F)(F)F)C(C)C
InChIInChI=1S/C15H24F3N3/c1-5-12(9(2)3)20-14-11(15(16,17)18)8-6-7-10(4)13(19)21-14/h8-10,12H,5-7H2,1-4H3,(H2,19,20,21)/b11-8+
InChIKeyWZAGQUIFVUGJNV-DHZHZOJOSA-N
XLogP4.10
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N'-[(3S)-2-methyl-3-(trifluoromethyl)-2,3-dihydropyridin-6-yl]propanimidamide
CID 156149008
2,4-Dimethyl-3-(trifluoromethyl)-2,3-dihydropyridin-6-amine
CID 176690486
2,4-dimethyl-3-[(E)-5,5,5-trifluoro-4-iminopent-2-enyl]-2,3-dihydropyridin-6-amine
CID 145440975
(Z)-N'-(2,2-difluoroethyl)-3-propan-2-ylhex-2-enimidamide
CID 169247287
(6Z)-2-amino-8-butan-2-ylimino-3-methyl-4,5-dihydro-3H-azocine-7-carbonitrile
CID 123151067

Frequently Asked Questions

What is the IUPAC name of (6E)-3-methyl-8-(2-methylpentan-3-ylimino)-7-(trifluoromethyl)-4,5-dihydro-3H-azocin-2-amine?
The IUPAC name of (6E)-3-methyl-8-(2-methylpentan-3-ylimino)-7-(trifluoromethyl)-4,5-dihydro-3H-azocin-2-amine (CID 123333823) is (6E)-3-methyl-8-(2-methylpentan-3-ylimino)-7-(trifluoromethyl)-4,5-dihydro-3H-azocin-2-amine.
What is the SMILES notation for (6E)-3-methyl-8-(2-methylpentan-3-ylimino)-7-(trifluoromethyl)-4,5-dihydro-3H-azocin-2-amine?
The canonical SMILES for (6E)-3-methyl-8-(2-methylpentan-3-ylimino)-7-(trifluoromethyl)-4,5-dihydro-3H-azocin-2-amine is CCC(/N=C1\N=C(\N)C(C)CC/C=C\1C(F)(F)F)C(C)C.
What is the InChIKey of (6E)-3-methyl-8-(2-methylpentan-3-ylimino)-7-(trifluoromethyl)-4,5-dihydro-3H-azocin-2-amine?
The InChIKey is WZAGQUIFVUGJNV-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H24F3N3/c1-5-12(9(2)3)20-14-11(15(16,17)18)8-6-7-10(4)13(19)21-14/h8-10,12H,5-7H2,1-4H3,(H2,19,20,21)/b11-8+.
What are the key properties of (6E)-3-methyl-8-(2-methylpentan-3-ylimino)-7-(trifluoromethyl)-4,5-dihydro-3H-azocin-2-amine?
(6E)-3-methyl-8-(2-methylpentan-3-ylimino)-7-(trifluoromethyl)-4,5-dihydro-3H-azocin-2-amine has a molecular weight of 303.37 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-3-methyl-8-(2-methylpentan-3-ylimino)-7-(trifluoromethyl)-4,5-dihydro-3H-azocin-2-amine is sourced from PubChem (CID 123333823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).