5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-fluorobenzonitrile;2-fluoro-5-iodobenzonitrile;tributyl-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]stannane

C48H45Cl4F8IN2O2Sn — CID 157420671

IUPAC5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-fluorobenzonitrile;2-fluoro-5-iodobenzonitrile;tributyl-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)C1=CC(c2cc(Cl)cc(Cl)c2)(C(F)(F)F)OC1.N#Cc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2)ccc1F.N#Cc1cc(I)ccc1F
InChIInChI=1S/C18H9Cl2F4NO.C11H6Cl2F3O.C7H3FIN.3C4H9.Sn/c19-14-4-13(5-15(20)6-14)17(18(22,23)24)7-12(9-26-17)10-1-2-16(21)11(3-10)8-25;12-8-4-7(5-9(13)6-8)10(11(14,15)16)2-1-3-17-10;8-7-2-1-6(9)3-5(7)4-10;3*1-3-4-2;/h1-7H,9H2;2,4-6H,3H2;1-3H;3*1,3-4H2,2H3;
InChIKeyBPJCMLPVZGFGPY-UHFFFAOYSA-N
MW1221.31 g/mol
LogP17.27
Rot. Bonds13

About 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-fluorobenzonitrile;2-fluoro-5-iodobenzonitrile;tributyl-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]stannane

5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-fluorobenzonitrile;2-fluoro-5-iodobenzonitrile;tributyl-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]stannane (PubChem CID 157420671) has the molecular formula C48H45Cl4F8IN2O2Sn and a molecular weight of 1221.31 g/mol. Its IUPAC name is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-fluorobenzonitrile;2-fluoro-5-iodobenzonitrile;tributyl-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]stannane.

Molecular Properties

Compound Name5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-fluorobenzonitrile;2-fluoro-5-iodobenzonitrile;tributyl-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]stannane
PubChem CID157420671
Molecular FormulaC48H45Cl4F8IN2O2Sn
Molecular Weight1221.31 g/mol
Exact Mass1220.02
IUPAC Name5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-fluorobenzonitrile;2-fluoro-5-iodobenzonitrile;tributyl-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)C1=CC(c2cc(Cl)cc(Cl)c2)(C(F)(F)F)OC1.N#Cc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2)ccc1F.N#Cc1cc(I)ccc1F
InChIInChI=1S/C18H9Cl2F4NO.C11H6Cl2F3O.C7H3FIN.3C4H9.Sn/c19-14-4-13(5-15(20)6-14)17(18(22,23)24)7-12(9-26-17)10-1-2-16(21)11(3-10)8-25;12-8-4-7(5-9(13)6-8)10(11(14,15)16)2-1-3-17-10;8-7-2-1-6(9)3-5(7)4-10;3*1-3-4-2;/h1-7H,9H2;2,4-6H,3H2;1-3H;3*1,3-4H2,2H3;
InChIKeyBPJCMLPVZGFGPY-UHFFFAOYSA-N
XLogP17.27
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001221.31
LogP ≤ 517.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-fluorobenzonitrile;2-fluoro-5-iodobenzonitrile;tributyl-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]stannane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-fluorobenzonitrile;2-fluoro-5-iodobenzonitrile;tributyl-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]stannane?
The IUPAC name of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-fluorobenzonitrile;2-fluoro-5-iodobenzonitrile;tributyl-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]stannane (CID 157420671) is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-fluorobenzonitrile;2-fluoro-5-iodobenzonitrile;tributyl-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]stannane.
What is the SMILES notation for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-fluorobenzonitrile;2-fluoro-5-iodobenzonitrile;tributyl-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]stannane?
The canonical SMILES for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-fluorobenzonitrile;2-fluoro-5-iodobenzonitrile;tributyl-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]stannane is CCCC[Sn](CCCC)(CCCC)C1=CC(c2cc(Cl)cc(Cl)c2)(C(F)(F)F)OC1.N#Cc1cc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)OC2)ccc1F.N#Cc1cc(I)ccc1F.
What is the InChIKey of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-fluorobenzonitrile;2-fluoro-5-iodobenzonitrile;tributyl-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]stannane?
The InChIKey is BPJCMLPVZGFGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl2F4NO.C11H6Cl2F3O.C7H3FIN.3C4H9.Sn/c19-14-4-13(5-15(20)6-14)17(18(22,23)24)7-12(9-26-17)10-1-2-16(21)11(3-10)8-25;12-8-4-7(5-9(13)6-8)10(11(14,15)16)2-1-3-17-10;8-7-2-1-6(9)3-5(7)4-10;3*1-3-4-2;/h1-7H,9H2;2,4-6H,3H2;1-3H;3*1,3-4H2,2H3;.
What are the key properties of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-fluorobenzonitrile;2-fluoro-5-iodobenzonitrile;tributyl-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]stannane?
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-fluorobenzonitrile;2-fluoro-5-iodobenzonitrile;tributyl-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]stannane has a molecular weight of 1221.31 g/mol, XLogP of 17.27, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]-2-fluorobenzonitrile;2-fluoro-5-iodobenzonitrile;tributyl-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-furan-3-yl]stannane is sourced from PubChem (CID 157420671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).