potassium;4-(bromomethyl)-2-fluoro-1-isocyanobenzene;4-bromophenol;4-[(4-bromophenoxy)methyl]-2-fluorobenzonitrile;4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile;4-[[4-[2-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile;hydride;methane;tributyl-[2-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]stannane

C119H99Br3F16KN11O7Sn — CID 160754530

About potassium;4-(bromomethyl)-2-fluoro-1-isocyanobenzene;4-bromophenol;4-[(4-bromophenoxy)methyl]-2-fluorobenzonitrile;4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile;4-[[4-[2-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile;hydride;methane;tributyl-[2-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]stannane

potassium;4-(bromomethyl)-2-fluoro-1-isocyanobenzene;4-bromophenol;4-[(4-bromophenoxy)methyl]-2-fluorobenzonitrile;4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile;4-[[4-[2-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile;hydride;methane;tributyl-[2-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]stannane (PubChem CID 160754530) has the molecular formula C119H99Br3F16KN11O7Sn and a molecular weight of 2496.66 g/mol. Its IUPAC name is potassium;4-(bromomethyl)-2-fluoro-1-isocyanobenzene;4-bromophenol;4-[(4-bromophenoxy)methyl]-2-fluorobenzonitrile;4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile;4-[[4-[2-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile;hydride;methane;tributyl-[2-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]stannane.

Molecular Properties

• Compound Name: potassium;4-(bromomethyl)-2-fluoro-1-isocyanobenzene;4-bromophenol;4-[(4-bromophenoxy)methyl]-2-fluorobenzonitrile;4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile;4-[[4-[2-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile;hydride;methane;tributyl-[2-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]stannane
• PubChem CID: 160754530
• Molecular Formula: C119H99Br3F16KN11O7Sn
• Molecular Weight: 2496.66 g/mol
• Exact Mass: 2493.37
• IUPAC Name: potassium;4-(bromomethyl)-2-fluoro-1-isocyanobenzene;4-bromophenol;4-[(4-bromophenoxy)methyl]-2-fluorobenzonitrile;4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile;4-[[4-[2-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile;hydride;methane;tributyl-[2-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]stannane
• SMILES: C.C.CCCC[Sn](C#Cc1ccc(C(F)(F)C2(c3ccc(F)cc3F)CO2)nc1)(CCCC)CCCC.N#Cc1ccc(COc2ccc(Br)cc2)cc1F.N#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(O)(Cn4cnnn4)c4ccc(F)cc4F)nc3)cc2)cc1F.N#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C4(c5ccc(F)cc5F)CO4)nc3)cc2)cc1F.Oc1ccc(Br)cc1.[C-]#[N+]c1ccc(CBr)cc1F.[H-].[K+]
• InChI: InChI=1S/C31H19F5N6O2.C30H17F5N2O2.C16H8F4NO.C14H9BrFNO.C8H5BrFN.C6H5BrO.3C4H9.2CH4.K.Sn.H/c32-24-8-11-26(28(34)14-24)30(43,18-42-19-39-40-41-42)31(35,36)29-12-6-21(16-38-29)2-1-20-4-9-25(10-5-20)44-17-22-3-7-23(15-37)27(33)13-22;31-23-8-11-25(27(33)14-23)29(18-39-29)30(34,35)28-12-6-20(16-37-28)2-1-19-4-9-24(10-5-19)38-17-21-3-7-22(15-36)26(32)13-21;1-2-10-3-6-14(21-8-10)16(19,20)15(9-22-15)12-5-4-11(17)7-13(12)18;15-12-3-5-13(6-4-12)18-9-10-1-2-11(8-17)14(16)7-10;1-11-8-3-2-6(5-9)4-7(8)10;7-5-1-3-6(8)4-2-5;3*1-3-4-2;;;;;/h3-14,16,19,43H,17-18H2;3-14,16H,17-18H2;3-8H,9H2;1-7H,9H2;2-4H,5H2;1-4,8H;3*1,3-4H2,2H3;2*1H4;;;/q;;;;;;;;;;;+1;;-1
• InChIKey: HUFQPLRSRMWZED-UHFFFAOYSA-N
• XLogP: 27.35
• TPSA: 251.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2496.66
LogP ≤ 5	27.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium;4-(bromomethyl)-2-fluoro-1-isocyanobenzene;4-bromophenol;4-[(4-bromophenoxy)methyl]-2-fluorobenzonitrile;4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile;4-[[4-[2-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile;hydride;methane;tributyl-[2-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]stannane?

The IUPAC name of potassium;4-(bromomethyl)-2-fluoro-1-isocyanobenzene;4-bromophenol;4-[(4-bromophenoxy)methyl]-2-fluorobenzonitrile;4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile;4-[[4-[2-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile;hydride;methane;tributyl-[2-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]stannane (CID 160754530) is potassium;4-(bromomethyl)-2-fluoro-1-isocyanobenzene;4-bromophenol;4-[(4-bromophenoxy)methyl]-2-fluorobenzonitrile;4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile;4-[[4-[2-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile;hydride;methane;tributyl-[2-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]stannane.

What is the SMILES notation for potassium;4-(bromomethyl)-2-fluoro-1-isocyanobenzene;4-bromophenol;4-[(4-bromophenoxy)methyl]-2-fluorobenzonitrile;4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile;4-[[4-[2-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile;hydride;methane;tributyl-[2-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]stannane?

The canonical SMILES for potassium;4-(bromomethyl)-2-fluoro-1-isocyanobenzene;4-bromophenol;4-[(4-bromophenoxy)methyl]-2-fluorobenzonitrile;4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile;4-[[4-[2-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile;hydride;methane;tributyl-[2-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]stannane is C.C.CCCC[Sn](C#Cc1ccc(C(F)(F)C2(c3ccc(F)cc3F)CO2)nc1)(CCCC)CCCC.N#Cc1ccc(COc2ccc(Br)cc2)cc1F.N#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C(O)(Cn4cnnn4)c4ccc(F)cc4F)nc3)cc2)cc1F.N#Cc1ccc(COc2ccc(C#Cc3ccc(C(F)(F)C4(c5ccc(F)cc5F)CO4)nc3)cc2)cc1F.Oc1ccc(Br)cc1.[C-]#[N+]c1ccc(CBr)cc1F.[H-].[K+].

What is the InChIKey of potassium;4-(bromomethyl)-2-fluoro-1-isocyanobenzene;4-bromophenol;4-[(4-bromophenoxy)methyl]-2-fluorobenzonitrile;4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile;4-[[4-[2-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile;hydride;methane;tributyl-[2-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]stannane?

The InChIKey is HUFQPLRSRMWZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19F5N6O2.C30H17F5N2O2.C16H8F4NO.C14H9BrFNO.C8H5BrFN.C6H5BrO.3C4H9.2CH4.K.Sn.H/c32-24-8-11-26(28(34)14-24)30(43,18-42-19-39-40-41-42)31(35,36)29-12-6-21(16-38-29)2-1-20-4-9-25(10-5-20)44-17-22-3-7-23(15-37)27(33)13-22;31-23-8-11-25(27(33)14-23)29(18-39-29)30(34,35)28-12-6-20(16-37-28)2-1-19-4-9-24(10-5-19)38-17-21-3-7-22(15-36)26(32)13-21;1-2-10-3-6-14(21-8-10)16(19,20)15(9-22-15)12-5-4-11(17)7-13(12)18;15-12-3-5-13(6-4-12)18-9-10-1-2-11(8-17)14(16)7-10;1-11-8-3-2-6(5-9)4-7(8)10;7-5-1-3-6(8)4-2-5;3*1-3-4-2;;;;;/h3-14,16,19,43H,17-18H2;3-14,16H,17-18H2;3-8H,9H2;1-7H,9H2;2-4H,5H2;1-4,8H;3*1,3-4H2,2H3;2*1H4;;;/q;;;;;;;;;;;+1;;-1.

What are the key properties of potassium;4-(bromomethyl)-2-fluoro-1-isocyanobenzene;4-bromophenol;4-[(4-bromophenoxy)methyl]-2-fluorobenzonitrile;4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile;4-[[4-[2-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile;hydride;methane;tributyl-[2-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]stannane?

potassium;4-(bromomethyl)-2-fluoro-1-isocyanobenzene;4-bromophenol;4-[(4-bromophenoxy)methyl]-2-fluorobenzonitrile;4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile;4-[[4-[2-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile;hydride;methane;tributyl-[2-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]stannane has a molecular weight of 2496.66 g/mol, XLogP of 27.35, 30 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;4-(bromomethyl)-2-fluoro-1-isocyanobenzene;4-bromophenol;4-[(4-bromophenoxy)methyl]-2-fluorobenzonitrile;4-[[4-[2-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile;4-[[4-[2-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]phenoxy]methyl]-2-fluorobenzonitrile;hydride;methane;tributyl-[2-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]ethynyl]stannane is sourced from PubChem (CID 160754530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).