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

C28H45F6NO2Sn — CID 87358460

IUPACN-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-tributylstannylphenyl]methyl]-N-methylprop-2-en-1-amine
SMILESC=CCN(C)Cc1ccc([Sn](CCCC)(CCCC)CCCC)c(C(OCOC)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C16H18F6NO2.3C4H9.Sn/c1-4-8-23(2)10-12-6-5-7-13(9-12)14(15(17,18)19,16(20,21)22)25-11-24-3;3*1-3-4-2;/h4-6,9H,1,8,10-11H2,2-3H3;3*1,3-4H2,2H3;
InChIKeyIFTSJXSRJMSLSX-UHFFFAOYSA-N
MW660.37 g/mol
LogP8.30
Rot. Bonds18

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

N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-tributylstannylphenyl]methyl]-N-methylprop-2-en-1-amine (PubChem CID 87358460) has the molecular formula C28H45F6NO2Sn and a molecular weight of 660.37 g/mol. Its IUPAC name is N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-tributylstannylphenyl]methyl]-N-methylprop-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-methylprop-2-en-1-amine
PubChem CID87358460
Molecular FormulaC28H45F6NO2Sn
Molecular Weight660.37 g/mol
Exact Mass661.24
IUPAC NameN-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-tributylstannylphenyl]methyl]-N-methylprop-2-en-1-amine
SMILESC=CCN(C)Cc1ccc([Sn](CCCC)(CCCC)CCCC)c(C(OCOC)(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C16H18F6NO2.3C4H9.Sn/c1-4-8-23(2)10-12-6-5-7-13(9-12)14(15(17,18)19,16(20,21)22)25-11-24-3;3*1-3-4-2;/h4-6,9H,1,8,10-11H2,2-3H3;3*1,3-4H2,2H3;
InChIKeyIFTSJXSRJMSLSX-UHFFFAOYSA-N
XLogP8.30
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.37
LogP ≤ 58.30
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-methylprop-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-methylprop-2-en-1-amine (CID 87358460) is N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-tributylstannylphenyl]methyl]-N-methylprop-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-methylprop-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-methylprop-2-en-1-amine is C=CCN(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-methylprop-2-en-1-amine?
The InChIKey is IFTSJXSRJMSLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F6NO2.3C4H9.Sn/c1-4-8-23(2)10-12-6-5-7-13(9-12)14(15(17,18)19,16(20,21)22)25-11-24-3;3*1-3-4-2;/h4-6,9H,1,8,10-11H2,2-3H3;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-methylprop-2-en-1-amine?
N-[[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-tributylstannylphenyl]methyl]-N-methylprop-2-en-1-amine has a molecular weight of 660.37 g/mol, XLogP of 8.30, 18 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-methylprop-2-en-1-amine is sourced from PubChem (CID 87358460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).