(2Z,6E)-7-(1,1-difluoroethyl)-2-(6-methyloctyl)-4,5-dihydroazocine

C18H29F2N — CID 171493089

IUPAC(2Z,6E)-7-(1,1-difluoroethyl)-2-(6-methyloctyl)-4,5-dihydroazocine
SMILESCCC(C)CCCCCC1=C/CC/C=C(C(C)(F)F)/C=N\1
InChIInChI=1S/C18H29F2N/c1-4-15(2)10-6-5-7-12-17-13-9-8-11-16(14-21-17)18(3,19)20/h11,13-15H,4-10,12H2,1-3H3/b16-11+,17-13-,21-14-
InChIKeyOFLPNNONBDYNHI-HIANVCQESA-N
MW297.43 g/mol
LogP6.31
Rot. Bonds8

About (2Z,6E)-7-(1,1-difluoroethyl)-2-(6-methyloctyl)-4,5-dihydroazocine

(2Z,6E)-7-(1,1-difluoroethyl)-2-(6-methyloctyl)-4,5-dihydroazocine (PubChem CID 171493089) has the molecular formula C18H29F2N and a molecular weight of 297.43 g/mol. Its IUPAC name is (2Z,6E)-7-(1,1-difluoroethyl)-2-(6-methyloctyl)-4,5-dihydroazocine.

Molecular Properties

Compound Name(2Z,6E)-7-(1,1-difluoroethyl)-2-(6-methyloctyl)-4,5-dihydroazocine
PubChem CID171493089
Molecular FormulaC18H29F2N
Molecular Weight297.43 g/mol
Exact Mass297.23
IUPAC Name(2Z,6E)-7-(1,1-difluoroethyl)-2-(6-methyloctyl)-4,5-dihydroazocine
SMILESCCC(C)CCCCCC1=C/CC/C=C(C(C)(F)F)/C=N\1
InChIInChI=1S/C18H29F2N/c1-4-15(2)10-6-5-7-12-17-13-9-8-11-16(14-21-17)18(3,19)20/h11,13-15H,4-10,12H2,1-3H3/b16-11+,17-13-,21-14-
InChIKeyOFLPNNONBDYNHI-HIANVCQESA-N
XLogP6.31
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.43
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-3-(3-methylbutan-2-yl)-8-(trifluoromethyl)-3,4,5,6-tetrahydroazocine
CID 91155669
(2Z,3S)-N-[(E)-1,1-difluorohex-2-en-2-yl]-2-ethylidene-3-methylheptan-1-imine
CID 121405139
(3E)-5,5-difluoro-6-methyl-4-[[(E)-6-[(8S)-spiro[2.7]decan-8-yl]hex-2-en-3-yl]iminomethyl]hepta-3,6-dien-3-amine
CID 171102725
(Z)-N-(6-butyl-4-propyldeca-1,2-dien-3-yl)-2-fluoro-3-methylpent-2-en-1-imine
CID 141876464
(Z)-2-fluoro-3-methyl-N-(5-methyl-4-propylhept-1-en-2-yl)pent-2-en-1-imine
CID 141877559
(E)-5,5-difluoro-3-methyl-N-(2-methyl-3-pentylcyclohexen-1-yl)hex-3-en-2-imine
CID 170647064
(2Z,6E)-7-(1,1-difluoroethyl)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocine
CID 171493188
[difluoro-[(2Z,6E)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocin-7-yl]methyl]phosphane
CID 171493396
N-[(1E)-2,11-dimethylcycloundecen-1-yl]-2-methylprop-2-en-1-imine
CID 129234834
(Z)-N-(6-butyl-4-propyldeca-1,2-dien-3-yl)-2-fluoro-3-methylpent-2-en-1-imine;ethane
CID 141876463
ethane;(2E,6Z)-7-ethyl-2-(6-ethyloctan-4-yl)-4,5-dihydroazocine
CID 141876854
ethane;(2Z)-2-ethylidene-N-(6-ethyl-4-propylocta-1,2-dien-3-yl)pentan-1-imine
CID 141877157

Frequently Asked Questions

What is the IUPAC name of (2Z,6E)-7-(1,1-difluoroethyl)-2-(6-methyloctyl)-4,5-dihydroazocine?
The IUPAC name of (2Z,6E)-7-(1,1-difluoroethyl)-2-(6-methyloctyl)-4,5-dihydroazocine (CID 171493089) is (2Z,6E)-7-(1,1-difluoroethyl)-2-(6-methyloctyl)-4,5-dihydroazocine.
What is the SMILES notation for (2Z,6E)-7-(1,1-difluoroethyl)-2-(6-methyloctyl)-4,5-dihydroazocine?
The canonical SMILES for (2Z,6E)-7-(1,1-difluoroethyl)-2-(6-methyloctyl)-4,5-dihydroazocine is CCC(C)CCCCCC1=C/CC/C=C(C(C)(F)F)/C=N\1.
What is the InChIKey of (2Z,6E)-7-(1,1-difluoroethyl)-2-(6-methyloctyl)-4,5-dihydroazocine?
The InChIKey is OFLPNNONBDYNHI-HIANVCQESA-N. The full InChI is InChI=1S/C18H29F2N/c1-4-15(2)10-6-5-7-12-17-13-9-8-11-16(14-21-17)18(3,19)20/h11,13-15H,4-10,12H2,1-3H3/b16-11+,17-13-,21-14-.
What are the key properties of (2Z,6E)-7-(1,1-difluoroethyl)-2-(6-methyloctyl)-4,5-dihydroazocine?
(2Z,6E)-7-(1,1-difluoroethyl)-2-(6-methyloctyl)-4,5-dihydroazocine has a molecular weight of 297.43 g/mol, XLogP of 6.31, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6E)-7-(1,1-difluoroethyl)-2-(6-methyloctyl)-4,5-dihydroazocine is sourced from PubChem (CID 171493089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).