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

C18H20F6INO2 — CID 87358048

IUPACN-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-iodophenyl]methyl]-N-prop-2-enylprop-2-en-1-amine
SMILESC=CCN(CC=C)Cc1ccc(I)c(C(OCOC)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C18H20F6INO2/c1-4-8-26(9-5-2)11-13-6-7-15(25)14(10-13)16(17(19,20)21,18(22,23)24)28-12-27-3/h4-7,10H,1-2,8-9,11-12H2,3H3
InChIKeyWXRUAMGNSZQYGW-UHFFFAOYSA-N
MW523.26 g/mol
LogP5.41
Rot. Bonds10

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

N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-iodophenyl]methyl]-N-prop-2-enylprop-2-en-1-amine (PubChem CID 87358048) has the molecular formula C18H20F6INO2 and a molecular weight of 523.26 g/mol. Its IUPAC name is N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-iodophenyl]methyl]-N-prop-2-enylprop-2-en-1-amine.

Molecular Properties

Compound NameN-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-iodophenyl]methyl]-N-prop-2-enylprop-2-en-1-amine
PubChem CID87358048
Molecular FormulaC18H20F6INO2
Molecular Weight523.26 g/mol
Exact Mass523.04
IUPAC NameN-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-iodophenyl]methyl]-N-prop-2-enylprop-2-en-1-amine
SMILESC=CCN(CC=C)Cc1ccc(I)c(C(OCOC)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C18H20F6INO2/c1-4-8-26(9-5-2)11-13-6-7-15(25)14(10-13)16(17(19,20)21,18(22,23)24)28-12-27-3/h4-7,10H,1-2,8-9,11-12H2,3H3
InChIKeyWXRUAMGNSZQYGW-UHFFFAOYSA-N
XLogP5.41
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.26
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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]-N-prop-2-enylprop-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]-N-prop-2-enylprop-2-en-1-amine (CID 87358048) is N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-iodophenyl]methyl]-N-prop-2-enylprop-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]-N-prop-2-enylprop-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]-N-prop-2-enylprop-2-en-1-amine is C=CCN(CC=C)Cc1ccc(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]-N-prop-2-enylprop-2-en-1-amine?
The InChIKey is WXRUAMGNSZQYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F6INO2/c1-4-8-26(9-5-2)11-13-6-7-15(25)14(10-13)16(17(19,20)21,18(22,23)24)28-12-27-3/h4-7,10H,1-2,8-9,11-12H2,3H3.
What are the key properties of N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-iodophenyl]methyl]-N-prop-2-enylprop-2-en-1-amine?
N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-iodophenyl]methyl]-N-prop-2-enylprop-2-en-1-amine has a molecular weight of 523.26 g/mol, XLogP of 5.41, 10 rotatable bonds, 0 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]-N-prop-2-enylprop-2-en-1-amine is sourced from PubChem (CID 87358048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).