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

C30H47F6NO2Sn — CID 87357812

IUPACN-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-tributylstannylphenyl]methyl]-N-prop-2-enylprop-2-en-1-amine
SMILESC=CCN(CC=C)Cc1ccc([Sn](CCCC)(CCCC)CCCC)c(C(OCOC)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C18H20F6NO2.3C4H9.Sn/c1-4-9-25(10-5-2)12-14-7-6-8-15(11-14)16(17(19,20)21,18(22,23)24)27-13-26-3;3*1-3-4-2;/h4-7,11H,1-2,9-10,12-13H2,3H3;3*1,3-4H2,2H3;
InChIKeyQHYPYRZCYUAVMW-UHFFFAOYSA-N
MW686.41 g/mol
LogP8.86
Rot. Bonds20

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

N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-tributylstannylphenyl]methyl]-N-prop-2-enylprop-2-en-1-amine (PubChem CID 87357812) has the molecular formula C30H47F6NO2Sn and a molecular weight of 686.41 g/mol. Its IUPAC name is N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-tributylstannylphenyl]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-tributylstannylphenyl]methyl]-N-prop-2-enylprop-2-en-1-amine
PubChem CID87357812
Molecular FormulaC30H47F6NO2Sn
Molecular Weight686.41 g/mol
Exact Mass687.25
IUPAC NameN-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-tributylstannylphenyl]methyl]-N-prop-2-enylprop-2-en-1-amine
SMILESC=CCN(CC=C)Cc1ccc([Sn](CCCC)(CCCC)CCCC)c(C(OCOC)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C18H20F6NO2.3C4H9.Sn/c1-4-9-25(10-5-2)12-14-7-6-8-15(11-14)16(17(19,20)21,18(22,23)24)27-13-26-3;3*1-3-4-2;/h4-7,11H,1-2,9-10,12-13H2,3H3;3*1,3-4H2,2H3;
InChIKeyQHYPYRZCYUAVMW-UHFFFAOYSA-N
XLogP8.86
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.41
LogP ≤ 58.86
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': '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-tributylstannylphenyl]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-tributylstannylphenyl]methyl]-N-prop-2-enylprop-2-en-1-amine (CID 87357812) is N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-tributylstannylphenyl]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-tributylstannylphenyl]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-tributylstannylphenyl]methyl]-N-prop-2-enylprop-2-en-1-amine is C=CCN(CC=C)Cc1ccc([Sn](CCCC)(CCCC)CCCC)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-tributylstannylphenyl]methyl]-N-prop-2-enylprop-2-en-1-amine?
The InChIKey is QHYPYRZCYUAVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F6NO2.3C4H9.Sn/c1-4-9-25(10-5-2)12-14-7-6-8-15(11-14)16(17(19,20)21,18(22,23)24)27-13-26-3;3*1-3-4-2;/h4-7,11H,1-2,9-10,12-13H2,3H3;3*1,3-4H2,2H3;.
What are the key properties of N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-tributylstannylphenyl]methyl]-N-prop-2-enylprop-2-en-1-amine?
N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-tributylstannylphenyl]methyl]-N-prop-2-enylprop-2-en-1-amine has a molecular weight of 686.41 g/mol, XLogP of 8.86, 20 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-tributylstannylphenyl]methyl]-N-prop-2-enylprop-2-en-1-amine is sourced from PubChem (CID 87357812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).