2-ethyl-5-methyl-8-(1,1,2,2,2-pentafluoroethyl)-4,5-dihydroazocine

C12H14F5N — CID 123226728

IUPAC2-ethyl-5-methyl-8-(1,1,2,2,2-pentafluoroethyl)-4,5-dihydroazocine
SMILESCCC1=CCC(C)C=C/C(C(F)(F)C(F)(F)F)=N\1
InChIInChI=1S/C12H14F5N/c1-3-9-6-4-8(2)5-7-10(18-9)11(13,14)12(15,16)17/h5-8H,3-4H2,1-2H3/b7-5?,9-6?,18-10+
InChIKeyODODAQDYTUBHOT-MQZUFBIASA-N
MW267.24 g/mol
LogP4.51
Rot. Bonds2

About 2-ethyl-5-methyl-8-(1,1,2,2,2-pentafluoroethyl)-4,5-dihydroazocine

2-ethyl-5-methyl-8-(1,1,2,2,2-pentafluoroethyl)-4,5-dihydroazocine (PubChem CID 123226728) has the molecular formula C12H14F5N and a molecular weight of 267.24 g/mol. Its IUPAC name is 2-ethyl-5-methyl-8-(1,1,2,2,2-pentafluoroethyl)-4,5-dihydroazocine.

Molecular Properties

Compound Name2-ethyl-5-methyl-8-(1,1,2,2,2-pentafluoroethyl)-4,5-dihydroazocine
PubChem CID123226728
Molecular FormulaC12H14F5N
Molecular Weight267.24 g/mol
Exact Mass267.10
IUPAC Name2-ethyl-5-methyl-8-(1,1,2,2,2-pentafluoroethyl)-4,5-dihydroazocine
SMILESCCC1=CCC(C)C=C/C(C(F)(F)C(F)(F)F)=N\1
InChIInChI=1S/C12H14F5N/c1-3-9-6-4-8(2)5-7-10(18-9)11(13,14)12(15,16)17/h5-8H,3-4H2,1-2H3/b7-5?,9-6?,18-10+
InChIKeyODODAQDYTUBHOT-MQZUFBIASA-N
XLogP4.51
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-methyl-8-(1,1,2,2,2-pentafluoroethyl)-4,5-dihydroazocine?
The IUPAC name of 2-ethyl-5-methyl-8-(1,1,2,2,2-pentafluoroethyl)-4,5-dihydroazocine (CID 123226728) is 2-ethyl-5-methyl-8-(1,1,2,2,2-pentafluoroethyl)-4,5-dihydroazocine.
What is the SMILES notation for 2-ethyl-5-methyl-8-(1,1,2,2,2-pentafluoroethyl)-4,5-dihydroazocine?
The canonical SMILES for 2-ethyl-5-methyl-8-(1,1,2,2,2-pentafluoroethyl)-4,5-dihydroazocine is CCC1=CCC(C)C=C/C(C(F)(F)C(F)(F)F)=N\1.
What is the InChIKey of 2-ethyl-5-methyl-8-(1,1,2,2,2-pentafluoroethyl)-4,5-dihydroazocine?
The InChIKey is ODODAQDYTUBHOT-MQZUFBIASA-N. The full InChI is InChI=1S/C12H14F5N/c1-3-9-6-4-8(2)5-7-10(18-9)11(13,14)12(15,16)17/h5-8H,3-4H2,1-2H3/b7-5?,9-6?,18-10+.
What are the key properties of 2-ethyl-5-methyl-8-(1,1,2,2,2-pentafluoroethyl)-4,5-dihydroazocine?
2-ethyl-5-methyl-8-(1,1,2,2,2-pentafluoroethyl)-4,5-dihydroazocine has a molecular weight of 267.24 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-methyl-8-(1,1,2,2,2-pentafluoroethyl)-4,5-dihydroazocine is sourced from PubChem (CID 123226728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).