sodium;5-bromo-2-(1-cyclopropyl-2,2,2-trifluoroethoxy)pyridine;5-bromo-2-fluoropyridine;cyclopropanecarbaldehyde;1-cyclopropylethanol;2-(1-cyclopropyl-2,2,2-trifluoroethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydride;iodomethane

C41H53BBr2F7IN3NaO6 — CID 157497659

IUPACsodium;5-bromo-2-(1-cyclopropyl-2,2,2-trifluoroethoxy)pyridine;5-bromo-2-fluoropyridine;cyclopropanecarbaldehyde;1-cyclopropylethanol;2-(1-cyclopropyl-2,2,2-trifluoroethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydride;iodomethane
SMILESCC(O)C1CC1.CC1(C)OB(c2ccc(OC(C3CC3)C(F)(F)F)nc2)OC1(C)C.CI.FC(F)(F)C(Oc1ccc(Br)cn1)C1CC1.Fc1ccc(Br)cn1.O=CC1CC1.[H-].[Na+]
InChIInChI=1S/C16H21BF3NO3.C10H9BrF3NO.C5H3BrFN.C5H10O.C4H6O.CH3I.Na.H/c1-14(2)15(3,4)24-17(23-14)11-7-8-12(21-9-11)22-13(10-5-6-10)16(18,19)20;11-7-3-4-8(15-5-7)16-9(6-1-2-6)10(12,13)14;6-4-1-2-5(7)8-3-4;1-4(6)5-2-3-5;5-3-4-1-2-4;1-2;;/h7-10,13H,5-6H2,1-4H3;3-6,9H,1-2H2;1-3H;4-6H,2-3H2,1H3;3-4H,1-2H2;1H3;;/q;;;;;;+1;-1
InChIKeyYTWKRAPXTYZDIR-UHFFFAOYSA-N
MW1137.39 g/mol
LogP8.19
Rot. Bonds9

About sodium;5-bromo-2-(1-cyclopropyl-2,2,2-trifluoroethoxy)pyridine;5-bromo-2-fluoropyridine;cyclopropanecarbaldehyde;1-cyclopropylethanol;2-(1-cyclopropyl-2,2,2-trifluoroethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydride;iodomethane

sodium;5-bromo-2-(1-cyclopropyl-2,2,2-trifluoroethoxy)pyridine;5-bromo-2-fluoropyridine;cyclopropanecarbaldehyde;1-cyclopropylethanol;2-(1-cyclopropyl-2,2,2-trifluoroethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydride;iodomethane (PubChem CID 157497659) has the molecular formula C41H53BBr2F7IN3NaO6 and a molecular weight of 1137.39 g/mol. Its IUPAC name is sodium;5-bromo-2-(1-cyclopropyl-2,2,2-trifluoroethoxy)pyridine;5-bromo-2-fluoropyridine;cyclopropanecarbaldehyde;1-cyclopropylethanol;2-(1-cyclopropyl-2,2,2-trifluoroethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydride;iodomethane.

Molecular Properties

Compound Namesodium;5-bromo-2-(1-cyclopropyl-2,2,2-trifluoroethoxy)pyridine;5-bromo-2-fluoropyridine;cyclopropanecarbaldehyde;1-cyclopropylethanol;2-(1-cyclopropyl-2,2,2-trifluoroethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydride;iodomethane
PubChem CID157497659
Molecular FormulaC41H53BBr2F7IN3NaO6
Molecular Weight1137.39 g/mol
Exact Mass1135.12
IUPAC Namesodium;5-bromo-2-(1-cyclopropyl-2,2,2-trifluoroethoxy)pyridine;5-bromo-2-fluoropyridine;cyclopropanecarbaldehyde;1-cyclopropylethanol;2-(1-cyclopropyl-2,2,2-trifluoroethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydride;iodomethane
SMILESCC(O)C1CC1.CC1(C)OB(c2ccc(OC(C3CC3)C(F)(F)F)nc2)OC1(C)C.CI.FC(F)(F)C(Oc1ccc(Br)cn1)C1CC1.Fc1ccc(Br)cn1.O=CC1CC1.[H-].[Na+]
InChIInChI=1S/C16H21BF3NO3.C10H9BrF3NO.C5H3BrFN.C5H10O.C4H6O.CH3I.Na.H/c1-14(2)15(3,4)24-17(23-14)11-7-8-12(21-9-11)22-13(10-5-6-10)16(18,19)20;11-7-3-4-8(15-5-7)16-9(6-1-2-6)10(12,13)14;6-4-1-2-5(7)8-3-4;1-4(6)5-2-3-5;5-3-4-1-2-4;1-2;;/h7-10,13H,5-6H2,1-4H3;3-6,9H,1-2H2;1-3H;4-6H,2-3H2,1H3;3-4H,1-2H2;1H3;;/q;;;;;;+1;-1
InChIKeyYTWKRAPXTYZDIR-UHFFFAOYSA-N
XLogP8.19
TPSA112.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001137.39
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze sodium;5-bromo-2-(1-cyclopropyl-2,2,2-trifluoroethoxy)pyridine;5-bromo-2-fluoropyridine;cyclopropanecarbaldehyde;1-cyclopropylethanol;2-(1-cyclopropyl-2,2,2-trifluoroethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydride;iodomethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;5-bromo-2-(1-cyclopropyl-2,2,2-trifluoroethoxy)pyridine;5-bromo-2-fluoropyridine;cyclopropanecarbaldehyde;1-cyclopropylethanol;2-(1-cyclopropyl-2,2,2-trifluoroethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydride;iodomethane?
The IUPAC name of sodium;5-bromo-2-(1-cyclopropyl-2,2,2-trifluoroethoxy)pyridine;5-bromo-2-fluoropyridine;cyclopropanecarbaldehyde;1-cyclopropylethanol;2-(1-cyclopropyl-2,2,2-trifluoroethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydride;iodomethane (CID 157497659) is sodium;5-bromo-2-(1-cyclopropyl-2,2,2-trifluoroethoxy)pyridine;5-bromo-2-fluoropyridine;cyclopropanecarbaldehyde;1-cyclopropylethanol;2-(1-cyclopropyl-2,2,2-trifluoroethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydride;iodomethane.
What is the SMILES notation for sodium;5-bromo-2-(1-cyclopropyl-2,2,2-trifluoroethoxy)pyridine;5-bromo-2-fluoropyridine;cyclopropanecarbaldehyde;1-cyclopropylethanol;2-(1-cyclopropyl-2,2,2-trifluoroethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydride;iodomethane?
The canonical SMILES for sodium;5-bromo-2-(1-cyclopropyl-2,2,2-trifluoroethoxy)pyridine;5-bromo-2-fluoropyridine;cyclopropanecarbaldehyde;1-cyclopropylethanol;2-(1-cyclopropyl-2,2,2-trifluoroethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydride;iodomethane is CC(O)C1CC1.CC1(C)OB(c2ccc(OC(C3CC3)C(F)(F)F)nc2)OC1(C)C.CI.FC(F)(F)C(Oc1ccc(Br)cn1)C1CC1.Fc1ccc(Br)cn1.O=CC1CC1.[H-].[Na+].
What is the InChIKey of sodium;5-bromo-2-(1-cyclopropyl-2,2,2-trifluoroethoxy)pyridine;5-bromo-2-fluoropyridine;cyclopropanecarbaldehyde;1-cyclopropylethanol;2-(1-cyclopropyl-2,2,2-trifluoroethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydride;iodomethane?
The InChIKey is YTWKRAPXTYZDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BF3NO3.C10H9BrF3NO.C5H3BrFN.C5H10O.C4H6O.CH3I.Na.H/c1-14(2)15(3,4)24-17(23-14)11-7-8-12(21-9-11)22-13(10-5-6-10)16(18,19)20;11-7-3-4-8(15-5-7)16-9(6-1-2-6)10(12,13)14;6-4-1-2-5(7)8-3-4;1-4(6)5-2-3-5;5-3-4-1-2-4;1-2;;/h7-10,13H,5-6H2,1-4H3;3-6,9H,1-2H2;1-3H;4-6H,2-3H2,1H3;3-4H,1-2H2;1H3;;/q;;;;;;+1;-1.
What are the key properties of sodium;5-bromo-2-(1-cyclopropyl-2,2,2-trifluoroethoxy)pyridine;5-bromo-2-fluoropyridine;cyclopropanecarbaldehyde;1-cyclopropylethanol;2-(1-cyclopropyl-2,2,2-trifluoroethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydride;iodomethane?
sodium;5-bromo-2-(1-cyclopropyl-2,2,2-trifluoroethoxy)pyridine;5-bromo-2-fluoropyridine;cyclopropanecarbaldehyde;1-cyclopropylethanol;2-(1-cyclopropyl-2,2,2-trifluoroethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydride;iodomethane has a molecular weight of 1137.39 g/mol, XLogP of 8.19, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-bromo-2-(1-cyclopropyl-2,2,2-trifluoroethoxy)pyridine;5-bromo-2-fluoropyridine;cyclopropanecarbaldehyde;1-cyclopropylethanol;2-(1-cyclopropyl-2,2,2-trifluoroethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;hydride;iodomethane is sourced from PubChem (CID 157497659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).