N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-iodophenyl]methyl]but-2-en-1-amine

C16H18F6INO2 — CID 123292197

IUPACN-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-iodophenyl]methyl]but-2-en-1-amine
SMILESCC=CCNCc1ccc(I)c(C(OCOC)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C16H18F6INO2/c1-3-4-7-24-9-11-5-6-13(23)12(8-11)14(15(17,18)19,16(20,21)22)26-10-25-2/h3-6,8,24H,7,9-10H2,1-2H3
InChIKeyWTDOINMXKZVGAD-UHFFFAOYSA-N
MW497.22 g/mol
LogP4.90
Rot. Bonds8

About N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-iodophenyl]methyl]but-2-en-1-amine

N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-iodophenyl]methyl]but-2-en-1-amine (PubChem CID 123292197) has the molecular formula C16H18F6INO2 and a molecular weight of 497.22 g/mol. Its IUPAC name is N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-iodophenyl]methyl]but-2-en-1-amine.

Molecular Properties

Compound NameN-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-iodophenyl]methyl]but-2-en-1-amine
PubChem CID123292197
Molecular FormulaC16H18F6INO2
Molecular Weight497.22 g/mol
Exact Mass497.03
IUPAC NameN-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-iodophenyl]methyl]but-2-en-1-amine
SMILESCC=CCNCc1ccc(I)c(C(OCOC)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C16H18F6INO2/c1-3-4-7-24-9-11-5-6-13(23)12(8-11)14(15(17,18)19,16(20,21)22)26-10-25-2/h3-6,8,24H,7,9-10H2,1-2H3
InChIKeyWTDOINMXKZVGAD-UHFFFAOYSA-N
XLogP4.90
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.22
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-iodophenyl]methyl]but-2-en-1-amine?
The IUPAC name of N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-iodophenyl]methyl]but-2-en-1-amine (CID 123292197) is N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-iodophenyl]methyl]but-2-en-1-amine.
What is the SMILES notation for N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-iodophenyl]methyl]but-2-en-1-amine?
The canonical SMILES for N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-iodophenyl]methyl]but-2-en-1-amine is CC=CCNCc1ccc(I)c(C(OCOC)(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-iodophenyl]methyl]but-2-en-1-amine?
The InChIKey is WTDOINMXKZVGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F6INO2/c1-3-4-7-24-9-11-5-6-13(23)12(8-11)14(15(17,18)19,16(20,21)22)26-10-25-2/h3-6,8,24H,7,9-10H2,1-2H3.
What are the key properties of N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-iodophenyl]methyl]but-2-en-1-amine?
N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-iodophenyl]methyl]but-2-en-1-amine has a molecular weight of 497.22 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-iodophenyl]methyl]but-2-en-1-amine is sourced from PubChem (CID 123292197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).