tributyl-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]stannane

C21H37F3N2OSn — CID 67467374

IUPACtributyl-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1cc(C(F)(F)F)nn1C1CCCCO1
InChIInChI=1S/C9H10F3N2O.3C4H9.Sn/c10-9(11,12)7-4-5-14(13-7)8-3-1-2-6-15-8;3*1-3-4-2;/h4,8H,1-3,6H2;3*1,3-4H2,2H3;
InChIKeyXVAVUXDZYGYOFC-UHFFFAOYSA-N
MW509.25 g/mol
LogP6.66
Rot. Bonds11

About tributyl-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]stannane

tributyl-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]stannane (PubChem CID 67467374) has the molecular formula C21H37F3N2OSn and a molecular weight of 509.25 g/mol. Its IUPAC name is tributyl-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]stannane.

Molecular Properties

Compound Nametributyl-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]stannane
PubChem CID67467374
Molecular FormulaC21H37F3N2OSn
Molecular Weight509.25 g/mol
Exact Mass510.19
IUPAC Nametributyl-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1cc(C(F)(F)F)nn1C1CCCCO1
InChIInChI=1S/C9H10F3N2O.3C4H9.Sn/c10-9(11,12)7-4-5-14(13-7)8-3-1-2-6-15-8;3*1-3-4-2;/h4,8H,1-3,6H2;3*1,3-4H2,2H3;
InChIKeyXVAVUXDZYGYOFC-UHFFFAOYSA-N
XLogP6.66
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.25
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tributyl-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]stannane?
The IUPAC name of tributyl-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]stannane (CID 67467374) is tributyl-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]stannane.
What is the SMILES notation for tributyl-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]stannane?
The canonical SMILES for tributyl-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]stannane is CCCC[Sn](CCCC)(CCCC)c1cc(C(F)(F)F)nn1C1CCCCO1.
What is the InChIKey of tributyl-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]stannane?
The InChIKey is XVAVUXDZYGYOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N2O.3C4H9.Sn/c10-9(11,12)7-4-5-14(13-7)8-3-1-2-6-15-8;3*1-3-4-2;/h4,8H,1-3,6H2;3*1,3-4H2,2H3;.
What are the key properties of tributyl-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]stannane?
tributyl-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]stannane has a molecular weight of 509.25 g/mol, XLogP of 6.66, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[1-(oxan-2-yl)-3-(trifluoromethyl)pyrazol-5-yl]stannane is sourced from PubChem (CID 67467374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).