1-N-[(4E,6Z)-5-[fluoro(iodo)methoxy]octa-4,6-dienyl]-2-N-methylpropane-1,2-diamine

C13H24FIN2O — CID 163535513

IUPAC1-N-[(4E,6Z)-5-[fluoro(iodo)methoxy]octa-4,6-dienyl]-2-N-methylpropane-1,2-diamine
SMILESC/C=C\C(=C/CCCNCC(C)NC)OC(F)I
InChIInChI=1S/C13H24FIN2O/c1-4-7-12(18-13(14)15)8-5-6-9-17-10-11(2)16-3/h4,7-8,11,13,16-17H,5-6,9-10H2,1-3H3/b7-4-,12-8+
InChIKeyDWPWYTHNDXCFSA-OTIJGBKASA-N
MW370.25 g/mol
LogP3.13
Rot. Bonds10

About 1-N-[(4E,6Z)-5-[fluoro(iodo)methoxy]octa-4,6-dienyl]-2-N-methylpropane-1,2-diamine

1-N-[(4E,6Z)-5-[fluoro(iodo)methoxy]octa-4,6-dienyl]-2-N-methylpropane-1,2-diamine (PubChem CID 163535513) has the molecular formula C13H24FIN2O and a molecular weight of 370.25 g/mol. Its IUPAC name is 1-N-[(4E,6Z)-5-[fluoro(iodo)methoxy]octa-4,6-dienyl]-2-N-methylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-[(4E,6Z)-5-[fluoro(iodo)methoxy]octa-4,6-dienyl]-2-N-methylpropane-1,2-diamine
PubChem CID163535513
Molecular FormulaC13H24FIN2O
Molecular Weight370.25 g/mol
Exact Mass370.09
IUPAC Name1-N-[(4E,6Z)-5-[fluoro(iodo)methoxy]octa-4,6-dienyl]-2-N-methylpropane-1,2-diamine
SMILESC/C=C\C(=C/CCCNCC(C)NC)OC(F)I
InChIInChI=1S/C13H24FIN2O/c1-4-7-12(18-13(14)15)8-5-6-9-17-10-11(2)16-3/h4,7-8,11,13,16-17H,5-6,9-10H2,1-3H3/b7-4-,12-8+
InChIKeyDWPWYTHNDXCFSA-OTIJGBKASA-N
XLogP3.13
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N'-(2-methoxycyclohexa-1,3-dien-1-yl)-N,N'-dimethylethane-1,2-diamine
CID 130281454
(4Z,6E)-6-methoxy-3-methylidene-N-propan-2-ylocta-4,6-dien-1-amine
CID 142960679

Frequently Asked Questions

What is the IUPAC name of 1-N-[(4E,6Z)-5-[fluoro(iodo)methoxy]octa-4,6-dienyl]-2-N-methylpropane-1,2-diamine?
The IUPAC name of 1-N-[(4E,6Z)-5-[fluoro(iodo)methoxy]octa-4,6-dienyl]-2-N-methylpropane-1,2-diamine (CID 163535513) is 1-N-[(4E,6Z)-5-[fluoro(iodo)methoxy]octa-4,6-dienyl]-2-N-methylpropane-1,2-diamine.
What is the SMILES notation for 1-N-[(4E,6Z)-5-[fluoro(iodo)methoxy]octa-4,6-dienyl]-2-N-methylpropane-1,2-diamine?
The canonical SMILES for 1-N-[(4E,6Z)-5-[fluoro(iodo)methoxy]octa-4,6-dienyl]-2-N-methylpropane-1,2-diamine is C/C=C\C(=C/CCCNCC(C)NC)OC(F)I.
What is the InChIKey of 1-N-[(4E,6Z)-5-[fluoro(iodo)methoxy]octa-4,6-dienyl]-2-N-methylpropane-1,2-diamine?
The InChIKey is DWPWYTHNDXCFSA-OTIJGBKASA-N. The full InChI is InChI=1S/C13H24FIN2O/c1-4-7-12(18-13(14)15)8-5-6-9-17-10-11(2)16-3/h4,7-8,11,13,16-17H,5-6,9-10H2,1-3H3/b7-4-,12-8+.
What are the key properties of 1-N-[(4E,6Z)-5-[fluoro(iodo)methoxy]octa-4,6-dienyl]-2-N-methylpropane-1,2-diamine?
1-N-[(4E,6Z)-5-[fluoro(iodo)methoxy]octa-4,6-dienyl]-2-N-methylpropane-1,2-diamine has a molecular weight of 370.25 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4E,6Z)-5-[fluoro(iodo)methoxy]octa-4,6-dienyl]-2-N-methylpropane-1,2-diamine is sourced from PubChem (CID 163535513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).