1-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-tributylstannylphenyl]-N-methylmethanamine

C25H41F6NO2Sn — CID 87358059

IUPAC1-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-tributylstannylphenyl]-N-methylmethanamine
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc(CNC)cc1C(OCOC)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H14F6NO2.3C4H9.Sn/c1-20-7-9-4-3-5-10(6-9)11(12(14,15)16,13(17,18)19)22-8-21-2;3*1-3-4-2;/h3-4,6,20H,7-8H2,1-2H3;3*1,3-4H2,2H3;
InChIKeyIDHDCVKJXMIUJB-UHFFFAOYSA-N
MW620.31 g/mol
LogP7.40
Rot. Bonds16

About 1-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-tributylstannylphenyl]-N-methylmethanamine

1-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-tributylstannylphenyl]-N-methylmethanamine (PubChem CID 87358059) has the molecular formula C25H41F6NO2Sn and a molecular weight of 620.31 g/mol. Its IUPAC name is 1-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-tributylstannylphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-tributylstannylphenyl]-N-methylmethanamine
PubChem CID87358059
Molecular FormulaC25H41F6NO2Sn
Molecular Weight620.31 g/mol
Exact Mass621.21
IUPAC Name1-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-tributylstannylphenyl]-N-methylmethanamine
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc(CNC)cc1C(OCOC)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H14F6NO2.3C4H9.Sn/c1-20-7-9-4-3-5-10(6-9)11(12(14,15)16,13(17,18)19)22-8-21-2;3*1-3-4-2;/h3-4,6,20H,7-8H2,1-2H3;3*1,3-4H2,2H3;
InChIKeyIDHDCVKJXMIUJB-UHFFFAOYSA-N
XLogP7.40
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.31
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-tributylstannylphenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-tributylstannylphenyl]-N-methylmethanamine (CID 87358059) is 1-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-tributylstannylphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-tributylstannylphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-tributylstannylphenyl]-N-methylmethanamine is CCCC[Sn](CCCC)(CCCC)c1ccc(CNC)cc1C(OCOC)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-tributylstannylphenyl]-N-methylmethanamine?
The InChIKey is IDHDCVKJXMIUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F6NO2.3C4H9.Sn/c1-20-7-9-4-3-5-10(6-9)11(12(14,15)16,13(17,18)19)22-8-21-2;3*1-3-4-2;/h3-4,6,20H,7-8H2,1-2H3;3*1,3-4H2,2H3;.
What are the key properties of 1-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-tributylstannylphenyl]-N-methylmethanamine?
1-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-tributylstannylphenyl]-N-methylmethanamine has a molecular weight of 620.31 g/mol, XLogP of 7.40, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-4-tributylstannylphenyl]-N-methylmethanamine is sourced from PubChem (CID 87358059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).