6-(4-methylpenta-1,3-dien-2-yl)-2-(trifluoromethyl)-3,6-dihydroazocine

C14H16F3N — CID 166651529

IUPAC6-(4-methylpenta-1,3-dien-2-yl)-2-(trifluoromethyl)-3,6-dihydroazocine
SMILESC=C(C=C(C)C)C1C=CC/C(C(F)(F)F)=N\C=C1
InChIInChI=1S/C14H16F3N/c1-10(2)9-11(3)12-5-4-6-13(14(15,16)17)18-8-7-12/h4-5,7-9,12H,3,6H2,1-2H3/b5-4?,8-7?,18-13+
InChIKeyZRDAIRCJRQHZMQ-KKBWNPKMSA-N
MW255.28 g/mol
LogP4.60
Rot. Bonds2

About 6-(4-methylpenta-1,3-dien-2-yl)-2-(trifluoromethyl)-3,6-dihydroazocine

6-(4-methylpenta-1,3-dien-2-yl)-2-(trifluoromethyl)-3,6-dihydroazocine (PubChem CID 166651529) has the molecular formula C14H16F3N and a molecular weight of 255.28 g/mol. Its IUPAC name is 6-(4-methylpenta-1,3-dien-2-yl)-2-(trifluoromethyl)-3,6-dihydroazocine.

Molecular Properties

Compound Name6-(4-methylpenta-1,3-dien-2-yl)-2-(trifluoromethyl)-3,6-dihydroazocine
PubChem CID166651529
Molecular FormulaC14H16F3N
Molecular Weight255.28 g/mol
Exact Mass255.12
IUPAC Name6-(4-methylpenta-1,3-dien-2-yl)-2-(trifluoromethyl)-3,6-dihydroazocine
SMILESC=C(C=C(C)C)C1C=CC/C(C(F)(F)F)=N\C=C1
InChIInChI=1S/C14H16F3N/c1-10(2)9-11(3)12-5-4-6-13(14(15,16)17)18-8-7-12/h4-5,7-9,12H,3,6H2,1-2H3/b5-4?,8-7?,18-13+
InChIKeyZRDAIRCJRQHZMQ-KKBWNPKMSA-N
XLogP4.60
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpenta-1,3-dien-2-yl)-2-(trifluoromethyl)-3,6-dihydroazocine?
The IUPAC name of 6-(4-methylpenta-1,3-dien-2-yl)-2-(trifluoromethyl)-3,6-dihydroazocine (CID 166651529) is 6-(4-methylpenta-1,3-dien-2-yl)-2-(trifluoromethyl)-3,6-dihydroazocine.
What is the SMILES notation for 6-(4-methylpenta-1,3-dien-2-yl)-2-(trifluoromethyl)-3,6-dihydroazocine?
The canonical SMILES for 6-(4-methylpenta-1,3-dien-2-yl)-2-(trifluoromethyl)-3,6-dihydroazocine is C=C(C=C(C)C)C1C=CC/C(C(F)(F)F)=N\C=C1.
What is the InChIKey of 6-(4-methylpenta-1,3-dien-2-yl)-2-(trifluoromethyl)-3,6-dihydroazocine?
The InChIKey is ZRDAIRCJRQHZMQ-KKBWNPKMSA-N. The full InChI is InChI=1S/C14H16F3N/c1-10(2)9-11(3)12-5-4-6-13(14(15,16)17)18-8-7-12/h4-5,7-9,12H,3,6H2,1-2H3/b5-4?,8-7?,18-13+.
What are the key properties of 6-(4-methylpenta-1,3-dien-2-yl)-2-(trifluoromethyl)-3,6-dihydroazocine?
6-(4-methylpenta-1,3-dien-2-yl)-2-(trifluoromethyl)-3,6-dihydroazocine has a molecular weight of 255.28 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpenta-1,3-dien-2-yl)-2-(trifluoromethyl)-3,6-dihydroazocine is sourced from PubChem (CID 166651529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).