(6E)-2-methyl-7-(trifluoromethyl)-2,5-dihydroazocine

C9H10F3N — CID 137467897

IUPAC(6E)-2-methyl-7-(trifluoromethyl)-2,5-dihydroazocine
SMILESCC1C=CC/C=C(C(F)(F)F)\C=N/1
InChIInChI=1S/C9H10F3N/c1-7-4-2-3-5-8(6-13-7)9(10,11)12/h2,4-7H,3H2,1H3/b4-2?,8-5+,13-6-
InChIKeyLENKRIJRADRZBB-SIUJRAKMSA-N
MW189.18 g/mol
LogP2.89
Rot. Bonds

About (6E)-2-methyl-7-(trifluoromethyl)-2,5-dihydroazocine

(6E)-2-methyl-7-(trifluoromethyl)-2,5-dihydroazocine (PubChem CID 137467897) has the molecular formula C9H10F3N and a molecular weight of 189.18 g/mol. Its IUPAC name is (6E)-2-methyl-7-(trifluoromethyl)-2,5-dihydroazocine.

Molecular Properties

Compound Name(6E)-2-methyl-7-(trifluoromethyl)-2,5-dihydroazocine
PubChem CID137467897
Molecular FormulaC9H10F3N
Molecular Weight189.18 g/mol
Exact Mass189.08
IUPAC Name(6E)-2-methyl-7-(trifluoromethyl)-2,5-dihydroazocine
SMILESCC1C=CC/C=C(C(F)(F)F)\C=N/1
InChIInChI=1S/C9H10F3N/c1-7-4-2-3-5-8(6-13-7)9(10,11)12/h2,4-7H,3H2,1H3/b4-2?,8-5+,13-6-
InChIKeyLENKRIJRADRZBB-SIUJRAKMSA-N
XLogP2.89
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.18
LogP ≤ 52.89
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 (6E)-2-methyl-7-(trifluoromethyl)-2,5-dihydroazocine?
The IUPAC name of (6E)-2-methyl-7-(trifluoromethyl)-2,5-dihydroazocine (CID 137467897) is (6E)-2-methyl-7-(trifluoromethyl)-2,5-dihydroazocine.
What is the SMILES notation for (6E)-2-methyl-7-(trifluoromethyl)-2,5-dihydroazocine?
The canonical SMILES for (6E)-2-methyl-7-(trifluoromethyl)-2,5-dihydroazocine is CC1C=CC/C=C(C(F)(F)F)\C=N/1.
What is the InChIKey of (6E)-2-methyl-7-(trifluoromethyl)-2,5-dihydroazocine?
The InChIKey is LENKRIJRADRZBB-SIUJRAKMSA-N. The full InChI is InChI=1S/C9H10F3N/c1-7-4-2-3-5-8(6-13-7)9(10,11)12/h2,4-7H,3H2,1H3/b4-2?,8-5+,13-6-.
What are the key properties of (6E)-2-methyl-7-(trifluoromethyl)-2,5-dihydroazocine?
(6E)-2-methyl-7-(trifluoromethyl)-2,5-dihydroazocine has a molecular weight of 189.18 g/mol, XLogP of 2.89, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2-methyl-7-(trifluoromethyl)-2,5-dihydroazocine is sourced from PubChem (CID 137467897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).