5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;(E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enenitrile;(E)-3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enenitrile;methane;prop-2-enenitrile;hydrofluoride

C54H42BrF13N10O3 — CID 157492365

About 5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;(E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enenitrile;(E)-3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enenitrile;methane;prop-2-enenitrile;hydrofluoride

5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;(E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enenitrile;(E)-3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enenitrile;methane;prop-2-enenitrile;hydrofluoride (PubChem CID 157492365) has the molecular formula C54H42BrF13N10O3 and a molecular weight of 1205.87 g/mol. Its IUPAC name is 5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;(E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enenitrile;(E)-3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enenitrile;methane;prop-2-enenitrile;hydrofluoride.

Molecular Properties

• Compound Name: 5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;(E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enenitrile;(E)-3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enenitrile;methane;prop-2-enenitrile;hydrofluoride
• PubChem CID: 157492365
• Molecular Formula: C54H42BrF13N10O3
• Molecular Weight: 1205.87 g/mol
• Exact Mass: 1204.24
• IUPAC Name: 5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;(E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enenitrile;(E)-3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enenitrile;methane;prop-2-enenitrile;hydrofluoride
• SMILES: C.C.C=CC#N.F.Fc1ccc(C2(C(F)(F)c3ccc(Br)cn3)CO2)c(F)c1.N#C/C=C/c1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1.N#C/C=C/c1ccc(C(F)(F)C2(c3ccc(F)cc3F)CO2)nc1
• InChI: InChI=1S/C18H12F4N6O.C17H10F4N2O.C14H8BrF4NO.C3H3N.2CH4.FH/c19-13-4-5-14(15(20)8-13)17(29,10-28-11-25-26-27-28)18(21,22)16-6-3-12(9-24-16)2-1-7-23;18-12-4-5-13(14(19)8-12)16(10-24-16)17(20,21)15-6-3-11(9-23-15)2-1-7-22;15-8-1-4-12(20-6-8)14(18,19)13(7-21-13)10-3-2-9(16)5-11(10)17;1-2-3-4;;;/h1-6,8-9,11,29H,10H2;1-6,8-9H,10H2;1-6H,7H2;2H,1H2;2*1H4;1H/b2*2-1+
• InChIKey: BXKVSVUPCNEVLF-HROAVVJXSA-N
• XLogP: 12.74
• TPSA: 198.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.87
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;(E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enenitrile;(E)-3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enenitrile;methane;prop-2-enenitrile;hydrofluoride?

The IUPAC name of 5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;(E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enenitrile;(E)-3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enenitrile;methane;prop-2-enenitrile;hydrofluoride (CID 157492365) is 5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;(E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enenitrile;(E)-3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enenitrile;methane;prop-2-enenitrile;hydrofluoride.

What is the SMILES notation for 5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;(E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enenitrile;(E)-3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enenitrile;methane;prop-2-enenitrile;hydrofluoride?

The canonical SMILES for 5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;(E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enenitrile;(E)-3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enenitrile;methane;prop-2-enenitrile;hydrofluoride is C.C.C=CC#N.F.Fc1ccc(C2(C(F)(F)c3ccc(Br)cn3)CO2)c(F)c1.N#C/C=C/c1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1.N#C/C=C/c1ccc(C(F)(F)C2(c3ccc(F)cc3F)CO2)nc1.

What is the InChIKey of 5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;(E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enenitrile;(E)-3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enenitrile;methane;prop-2-enenitrile;hydrofluoride?

The InChIKey is BXKVSVUPCNEVLF-HROAVVJXSA-N. The full InChI is InChI=1S/C18H12F4N6O.C17H10F4N2O.C14H8BrF4NO.C3H3N.2CH4.FH/c19-13-4-5-14(15(20)8-13)17(29,10-28-11-25-26-27-28)18(21,22)16-6-3-12(9-24-16)2-1-7-23;18-12-4-5-13(14(19)8-12)16(10-24-16)17(20,21)15-6-3-11(9-23-15)2-1-7-22;15-8-1-4-12(20-6-8)14(18,19)13(7-21-13)10-3-2-9(16)5-11(10)17;1-2-3-4;;;/h1-6,8-9,11,29H,10H2;1-6,8-9H,10H2;1-6H,7H2;2H,1H2;2*1H4;1H/b2*2-1+;;;;;.

What are the key properties of 5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;(E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enenitrile;(E)-3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enenitrile;methane;prop-2-enenitrile;hydrofluoride?

5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;(E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enenitrile;(E)-3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enenitrile;methane;prop-2-enenitrile;hydrofluoride has a molecular weight of 1205.87 g/mol, XLogP of 12.74, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]pyridine;(E)-3-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]prop-2-enenitrile;(E)-3-[6-[[2-(2,4-difluorophenyl)oxiran-2-yl]-difluoromethyl]-3-pyridinyl]prop-2-enenitrile;methane;prop-2-enenitrile;hydrofluoride is sourced from PubChem (CID 157492365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).