1-[[bromo(difluoro)methyl]-ethoxyphosphoryl]oxyethane;2-(difluoromethoxy)-5-fluorobenzaldehyde;2-(difluoromethoxy)-5-fluorobenzoic acid;2-(difluoromethoxy)-5-fluoro-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;5-fluoro-2-hydroxybenzaldehyde;methane;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride

C60H69BrClF12N8O14P — CID 161127483

About 1-[[bromo(difluoro)methyl]-ethoxyphosphoryl]oxyethane;2-(difluoromethoxy)-5-fluorobenzaldehyde;2-(difluoromethoxy)-5-fluorobenzoic acid;2-(difluoromethoxy)-5-fluoro-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;5-fluoro-2-hydroxybenzaldehyde;methane;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride

1-[[bromo(difluoro)methyl]-ethoxyphosphoryl]oxyethane;2-(difluoromethoxy)-5-fluorobenzaldehyde;2-(difluoromethoxy)-5-fluorobenzoic acid;2-(difluoromethoxy)-5-fluoro-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;5-fluoro-2-hydroxybenzaldehyde;methane;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride (PubChem CID 161127483) has the molecular formula C60H69BrClF12N8O14P and a molecular weight of 1500.56 g/mol. Its IUPAC name is 1-[[bromo(difluoro)methyl]-ethoxyphosphoryl]oxyethane;2-(difluoromethoxy)-5-fluorobenzaldehyde;2-(difluoromethoxy)-5-fluorobenzoic acid;2-(difluoromethoxy)-5-fluoro-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;5-fluoro-2-hydroxybenzaldehyde;methane;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride.

Molecular Properties

• Compound Name: 1-[[bromo(difluoro)methyl]-ethoxyphosphoryl]oxyethane;2-(difluoromethoxy)-5-fluorobenzaldehyde;2-(difluoromethoxy)-5-fluorobenzoic acid;2-(difluoromethoxy)-5-fluoro-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;5-fluoro-2-hydroxybenzaldehyde;methane;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride
• PubChem CID: 161127483
• Molecular Formula: C60H69BrClF12N8O14P
• Molecular Weight: 1500.56 g/mol
• Exact Mass: 1498.34
• IUPAC Name: 1-[[bromo(difluoro)methyl]-ethoxyphosphoryl]oxyethane;2-(difluoromethoxy)-5-fluorobenzaldehyde;2-(difluoromethoxy)-5-fluorobenzoic acid;2-(difluoromethoxy)-5-fluoro-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;5-fluoro-2-hydroxybenzaldehyde;methane;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride
• SMILES: C.C.C.C.CCOP(=O)(OCC)C(F)(F)Br.COc1ccccc1-c1n[nH]c(CN)n1.COc1ccccc1-c1n[nH]c(CNC(=O)c2cc(F)ccc2OC(F)F)n1.Cl.O=C(O)c1cc(F)ccc1OC(F)F.O=Cc1cc(F)ccc1O.O=Cc1cc(F)ccc1OC(F)F
• InChI: InChI=1S/C18H15F3N4O3.C10H12N4O.C8H5F3O3.C8H5F3O2.C7H5FO2.C5H10BrF2O3P.4CH4.ClH/c1-27-13-5-3-2-4-11(13)16-23-15(24-25-16)9-22-17(26)12-8-10(19)6-7-14(12)28-18(20)21;1-15-8-5-3-2-4-7(8)10-12-9(6-11)13-14-10;9-4-1-2-6(14-8(10)11)5(3-4)7(12)13;9-6-1-2-7(13-8(10)11)5(3-6)4-12;8-6-1-2-7(10)5(3-6)4-9;1-3-10-12(9,11-4-2)5(6,7)8;;;;;/h2-8,18H,9H2,1H3,(H,22,26)(H,23,24,25);2-5H,6,11H2,1H3,(H,12,13,14);1-3,8H,(H,12,13);1-4,8H;1-4,10H;3-4H2,1-2H3;4*1H4;1H
• InChIKey: QXTKTKXOONANQS-UHFFFAOYSA-N
• XLogP: 15.96
• TPSA: 311.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1500.56
LogP ≤ 5	15.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[bromo(difluoro)methyl]-ethoxyphosphoryl]oxyethane;2-(difluoromethoxy)-5-fluorobenzaldehyde;2-(difluoromethoxy)-5-fluorobenzoic acid;2-(difluoromethoxy)-5-fluoro-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;5-fluoro-2-hydroxybenzaldehyde;methane;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride?

The IUPAC name of 1-[[bromo(difluoro)methyl]-ethoxyphosphoryl]oxyethane;2-(difluoromethoxy)-5-fluorobenzaldehyde;2-(difluoromethoxy)-5-fluorobenzoic acid;2-(difluoromethoxy)-5-fluoro-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;5-fluoro-2-hydroxybenzaldehyde;methane;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride (CID 161127483) is 1-[[bromo(difluoro)methyl]-ethoxyphosphoryl]oxyethane;2-(difluoromethoxy)-5-fluorobenzaldehyde;2-(difluoromethoxy)-5-fluorobenzoic acid;2-(difluoromethoxy)-5-fluoro-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;5-fluoro-2-hydroxybenzaldehyde;methane;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride.

What is the SMILES notation for 1-[[bromo(difluoro)methyl]-ethoxyphosphoryl]oxyethane;2-(difluoromethoxy)-5-fluorobenzaldehyde;2-(difluoromethoxy)-5-fluorobenzoic acid;2-(difluoromethoxy)-5-fluoro-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;5-fluoro-2-hydroxybenzaldehyde;methane;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride?

The canonical SMILES for 1-[[bromo(difluoro)methyl]-ethoxyphosphoryl]oxyethane;2-(difluoromethoxy)-5-fluorobenzaldehyde;2-(difluoromethoxy)-5-fluorobenzoic acid;2-(difluoromethoxy)-5-fluoro-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;5-fluoro-2-hydroxybenzaldehyde;methane;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride is C.C.C.C.CCOP(=O)(OCC)C(F)(F)Br.COc1ccccc1-c1n[nH]c(CN)n1.COc1ccccc1-c1n[nH]c(CNC(=O)c2cc(F)ccc2OC(F)F)n1.Cl.O=C(O)c1cc(F)ccc1OC(F)F.O=Cc1cc(F)ccc1O.O=Cc1cc(F)ccc1OC(F)F.

What is the InChIKey of 1-[[bromo(difluoro)methyl]-ethoxyphosphoryl]oxyethane;2-(difluoromethoxy)-5-fluorobenzaldehyde;2-(difluoromethoxy)-5-fluorobenzoic acid;2-(difluoromethoxy)-5-fluoro-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;5-fluoro-2-hydroxybenzaldehyde;methane;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride?

The InChIKey is QXTKTKXOONANQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O3.C10H12N4O.C8H5F3O3.C8H5F3O2.C7H5FO2.C5H10BrF2O3P.4CH4.ClH/c1-27-13-5-3-2-4-11(13)16-23-15(24-25-16)9-22-17(26)12-8-10(19)6-7-14(12)28-18(20)21;1-15-8-5-3-2-4-7(8)10-12-9(6-11)13-14-10;9-4-1-2-6(14-8(10)11)5(3-4)7(12)13;9-6-1-2-7(13-8(10)11)5(3-6)4-12;8-6-1-2-7(10)5(3-6)4-9;1-3-10-12(9,11-4-2)5(6,7)8;;;;;/h2-8,18H,9H2,1H3,(H,22,26)(H,23,24,25);2-5H,6,11H2,1H3,(H,12,13,14);1-3,8H,(H,12,13);1-4,8H;1-4,10H;3-4H2,1-2H3;4*1H4;1H.

What are the key properties of 1-[[bromo(difluoro)methyl]-ethoxyphosphoryl]oxyethane;2-(difluoromethoxy)-5-fluorobenzaldehyde;2-(difluoromethoxy)-5-fluorobenzoic acid;2-(difluoromethoxy)-5-fluoro-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;5-fluoro-2-hydroxybenzaldehyde;methane;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride?

1-[[bromo(difluoro)methyl]-ethoxyphosphoryl]oxyethane;2-(difluoromethoxy)-5-fluorobenzaldehyde;2-(difluoromethoxy)-5-fluorobenzoic acid;2-(difluoromethoxy)-5-fluoro-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;5-fluoro-2-hydroxybenzaldehyde;methane;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride has a molecular weight of 1500.56 g/mol, XLogP of 15.96, 22 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[bromo(difluoro)methyl]-ethoxyphosphoryl]oxyethane;2-(difluoromethoxy)-5-fluorobenzaldehyde;2-(difluoromethoxy)-5-fluorobenzoic acid;2-(difluoromethoxy)-5-fluoro-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;5-fluoro-2-hydroxybenzaldehyde;methane;[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride is sourced from PubChem (CID 161127483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).