[difluoro-[(2Z,6E)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocin-7-yl]methyl]phosphane

C17H28F2NP — CID 171493396

IUPAC[difluoro-[(2Z,6E)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocin-7-yl]methyl]phosphane
SMILESCC[C@@H](C)CCCCCC1=C/CC/C=C(C(F)(F)P)/C=N\1
InChIInChI=1S/C17H28F2NP/c1-3-14(2)9-5-4-6-11-16-12-8-7-10-15(13-20-16)17(18,19)21/h10,12-14H,3-9,11,21H2,1-2H3/b15-10+,16-12-,20-13-/t14-/m1/s1
InChIKeyFQODXQJZIGKHEW-LSBLWAFDSA-N
MW315.39 g/mol
LogP6.13
Rot. Bonds8

About [difluoro-[(2Z,6E)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocin-7-yl]methyl]phosphane

[difluoro-[(2Z,6E)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocin-7-yl]methyl]phosphane (PubChem CID 171493396) has the molecular formula C17H28F2NP and a molecular weight of 315.39 g/mol. Its IUPAC name is [difluoro-[(2Z,6E)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocin-7-yl]methyl]phosphane.

Molecular Properties

Compound Name[difluoro-[(2Z,6E)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocin-7-yl]methyl]phosphane
PubChem CID171493396
Molecular FormulaC17H28F2NP
Molecular Weight315.39 g/mol
Exact Mass315.19
IUPAC Name[difluoro-[(2Z,6E)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocin-7-yl]methyl]phosphane
SMILESCC[C@@H](C)CCCCCC1=C/CC/C=C(C(F)(F)P)/C=N\1
InChIInChI=1S/C17H28F2NP/c1-3-14(2)9-5-4-6-11-16-12-8-7-10-15(13-20-16)17(18,19)21/h10,12-14H,3-9,11,21H2,1-2H3/b15-10+,16-12-,20-13-/t14-/m1/s1
InChIKeyFQODXQJZIGKHEW-LSBLWAFDSA-N
XLogP6.13
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.39
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2Z,3S)-N-[(E)-1,1-difluorohex-2-en-2-yl]-2-ethylidene-3-methylheptan-1-imine
CID 121405139
(2Z,6E)-7-(1,1-difluoroethyl)-2-(6-methyloctyl)-4,5-dihydroazocine
CID 171493089
(2Z,6E)-7-(1,1-difluoroethyl)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocine
CID 171493188
ethane;(2E,6Z)-7-ethyl-2-(6-ethyloctan-4-yl)-4,5-dihydroazocine
CID 141876854
(2E,6Z)-7-ethyl-2-(6-ethyloctan-4-yl)-4,5-dihydroazocine
CID 141876855
(Z)-2-ethyl-N-(8-ethyl-5-methylundec-1-en-2-yl)but-2-en-1-imine
CID 144405777

Frequently Asked Questions

What is the IUPAC name of [difluoro-[(2Z,6E)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocin-7-yl]methyl]phosphane?
The IUPAC name of [difluoro-[(2Z,6E)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocin-7-yl]methyl]phosphane (CID 171493396) is [difluoro-[(2Z,6E)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocin-7-yl]methyl]phosphane.
What is the SMILES notation for [difluoro-[(2Z,6E)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocin-7-yl]methyl]phosphane?
The canonical SMILES for [difluoro-[(2Z,6E)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocin-7-yl]methyl]phosphane is CC[C@@H](C)CCCCCC1=C/CC/C=C(C(F)(F)P)/C=N\1.
What is the InChIKey of [difluoro-[(2Z,6E)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocin-7-yl]methyl]phosphane?
The InChIKey is FQODXQJZIGKHEW-LSBLWAFDSA-N. The full InChI is InChI=1S/C17H28F2NP/c1-3-14(2)9-5-4-6-11-16-12-8-7-10-15(13-20-16)17(18,19)21/h10,12-14H,3-9,11,21H2,1-2H3/b15-10+,16-12-,20-13-/t14-/m1/s1.
What are the key properties of [difluoro-[(2Z,6E)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocin-7-yl]methyl]phosphane?
[difluoro-[(2Z,6E)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocin-7-yl]methyl]phosphane has a molecular weight of 315.39 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [difluoro-[(2Z,6E)-2-[(6R)-6-methyloctyl]-4,5-dihydroazocin-7-yl]methyl]phosphane is sourced from PubChem (CID 171493396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).