2-[(2R)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1,3,5-trifluorobenzene;2-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1,3,5-trifluorobenzene;(1R)-N-chloro-1-(2,4,6-trifluorophenyl)ethanamine;2-fluoro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;5-hydroxy-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzoic acid;6-hydroxy-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one;(S)-2-methylpropane-2-sulfinamide;methyl 2,4,6-trifluoro-3-formylbenzoate;(S)-2-methyl-N-[(2,4,6-trifluorophenyl)methylidene]propane-2-sulfinamide;6-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one;2,4,6-trifluorobenzaldehyde

C130H117ClF34N16O15S4 — CID 158700850

About 2-[(2R)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1,3,5-trifluorobenzene;2-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1,3,5-trifluorobenzene;(1R)-N-chloro-1-(2,4,6-trifluorophenyl)ethanamine;2-fluoro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;5-hydroxy-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzoic acid;6-hydroxy-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one;(S)-2-methylpropane-2-sulfinamide;methyl 2,4,6-trifluoro-3-formylbenzoate;(S)-2-methyl-N-[(2,4,6-trifluorophenyl)methylidene]propane-2-sulfinamide;6-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one;2,4,6-trifluorobenzaldehyde

2-[(2R)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1,3,5-trifluorobenzene;2-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1,3,5-trifluorobenzene;(1R)-N-chloro-1-(2,4,6-trifluorophenyl)ethanamine;2-fluoro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;5-hydroxy-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzoic acid;6-hydroxy-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one;(S)-2-methylpropane-2-sulfinamide;methyl 2,4,6-trifluoro-3-formylbenzoate;(S)-2-methyl-N-[(2,4,6-trifluorophenyl)methylidene]propane-2-sulfinamide;6-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one;2,4,6-trifluorobenzaldehyde (PubChem CID 158700850) has the molecular formula C130H117ClF34N16O15S4 and a molecular weight of 2953.12 g/mol. Its IUPAC name is 2-[(2R)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1,3,5-trifluorobenzene;2-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1,3,5-trifluorobenzene;(1R)-N-chloro-1-(2,4,6-trifluorophenyl)ethanamine;2-fluoro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;5-hydroxy-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzoic acid;6-hydroxy-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one;(S)-2-methylpropane-2-sulfinamide;methyl 2,4,6-trifluoro-3-formylbenzoate;(S)-2-methyl-N-[(2,4,6-trifluorophenyl)methylidene]propane-2-sulfinamide;6-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one;2,4,6-trifluorobenzaldehyde.

Molecular Properties

• Compound Name: 2-[(2R)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1,3,5-trifluorobenzene;2-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1,3,5-trifluorobenzene;(1R)-N-chloro-1-(2,4,6-trifluorophenyl)ethanamine;2-fluoro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;5-hydroxy-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzoic acid;6-hydroxy-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one;(S)-2-methylpropane-2-sulfinamide;methyl 2,4,6-trifluoro-3-formylbenzoate;(S)-2-methyl-N-[(2,4,6-trifluorophenyl)methylidene]propane-2-sulfinamide;6-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one;2,4,6-trifluorobenzaldehyde
• PubChem CID: 158700850
• Molecular Formula: C130H117ClF34N16O15S4
• Molecular Weight: 2953.12 g/mol
• Exact Mass: 2950.69
• IUPAC Name: 2-[(2R)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1,3,5-trifluorobenzene;2-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1,3,5-trifluorobenzene;(1R)-N-chloro-1-(2,4,6-trifluorophenyl)ethanamine;2-fluoro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;5-hydroxy-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzoic acid;6-hydroxy-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one;(S)-2-methylpropane-2-sulfinamide;methyl 2,4,6-trifluoro-3-formylbenzoate;(S)-2-methyl-N-[(2,4,6-trifluorophenyl)methylidene]propane-2-sulfinamide;6-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one;2,4,6-trifluorobenzaldehyde
• SMILES: CC(C)(C)[S@@](N)=O.CC(C)(C)[S@](=O)N=Cc1c(F)cc(F)cc1F.COC(=O)c1c(F)cc(F)c(C=O)c1F.C[C@@H](C[S@@](=O)C(C)(C)C)c1c(F)cc(F)cc1F.C[C@@H](NCl)c1c(F)cc(F)cc1F.C[C@@H](Nc1ccc(O)cc1C(=O)O)c1c(F)cc(F)cc1F.C[C@H](C[S@@](=O)C(C)(C)C)c1c(F)cc(F)cc1F.C[C@H](c1c(F)cc(F)cc1F)n1cnc(=O)c2cc(O)ccc21.C[C@H](c1c(F)cc(F)cc1F)n1cnc(=O)c2cc(Oc3ncc(Cn4nccn4)cc3C(F)(F)F)ccc21.Fc1ncc(Cn2nccn2)cc1C(F)(F)F.O=Cc1c(F)cc(F)cc1F
• InChI: InChI=1S/C25H16F6N6O2.C16H11F3N2O2.C15H12F3NO3.2C13H17F3OS.C11H12F3NOS.C9H6F4N4.C9H5F3O3.C8H7ClF3N.C7H3F3O.C4H11NOS/c1-13(22-19(27)7-15(26)8-20(22)28)36-12-33-23(38)17-9-16(2-3-21(17)36)39-24-18(25(29,30)31)6-14(10-32-24)11-37-34-4-5-35-37;1-8(15-12(18)4-9(17)5-13(15)19)21-7-20-16(23)11-6-10(22)2-3-14(11)21;1-7(14-11(17)4-8(16)5-12(14)18)19-13-3-2-9(20)6-10(13)15(21)22;2*1-8(7-18(17)13(2,3)4)12-10(15)5-9(14)6-11(12)16;1-11(2,3)17(16)15-6-8-9(13)4-7(12)5-10(8)14;10-8-7(9(11,12)13)3-6(4-14-8)5-17-15-1-2-16-17;1-15-9(14)7-6(11)2-5(10)4(3-13)8(7)12;1-4(13-9)8-6(11)2-5(10)3-7(8)12;8-4-1-6(9)5(3-11)7(10)2-4;1-4(2,3)7(5)6/h2-10,12-13H,11H2,1H3;2-8,22H,1H3;2-7,19-20H,1H3,(H,21,22);2*5-6,8H,7H2,1-4H3;4-6H,1-3H3;1-4H,5H2;2-3H,1H3;2-4,13H,1H3;1-3H;5H2,1-3H3/t13-;8-;7-;8-,18+;8-,18-;17-;;;4-;;7-/m111010..1.0/s1
• InChIKey: IHNJWOLFQLGLSO-WPUOQCLDSA-N
• XLogP: 31.39
• TPSA: 435.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 27
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2953.12
LogP ≤ 5	31.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1,3,5-trifluorobenzene;2-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1,3,5-trifluorobenzene;(1R)-N-chloro-1-(2,4,6-trifluorophenyl)ethanamine;2-fluoro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;5-hydroxy-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzoic acid;6-hydroxy-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one;(S)-2-methylpropane-2-sulfinamide;methyl 2,4,6-trifluoro-3-formylbenzoate;(S)-2-methyl-N-[(2,4,6-trifluorophenyl)methylidene]propane-2-sulfinamide;6-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one;2,4,6-trifluorobenzaldehyde?

The IUPAC name of 2-[(2R)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1,3,5-trifluorobenzene;2-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1,3,5-trifluorobenzene;(1R)-N-chloro-1-(2,4,6-trifluorophenyl)ethanamine;2-fluoro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;5-hydroxy-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzoic acid;6-hydroxy-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one;(S)-2-methylpropane-2-sulfinamide;methyl 2,4,6-trifluoro-3-formylbenzoate;(S)-2-methyl-N-[(2,4,6-trifluorophenyl)methylidene]propane-2-sulfinamide;6-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one;2,4,6-trifluorobenzaldehyde (CID 158700850) is 2-[(2R)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1,3,5-trifluorobenzene;2-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1,3,5-trifluorobenzene;(1R)-N-chloro-1-(2,4,6-trifluorophenyl)ethanamine;2-fluoro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;5-hydroxy-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzoic acid;6-hydroxy-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one;(S)-2-methylpropane-2-sulfinamide;methyl 2,4,6-trifluoro-3-formylbenzoate;(S)-2-methyl-N-[(2,4,6-trifluorophenyl)methylidene]propane-2-sulfinamide;6-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one;2,4,6-trifluorobenzaldehyde.

What is the SMILES notation for 2-[(2R)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1,3,5-trifluorobenzene;2-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1,3,5-trifluorobenzene;(1R)-N-chloro-1-(2,4,6-trifluorophenyl)ethanamine;2-fluoro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;5-hydroxy-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzoic acid;6-hydroxy-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one;(S)-2-methylpropane-2-sulfinamide;methyl 2,4,6-trifluoro-3-formylbenzoate;(S)-2-methyl-N-[(2,4,6-trifluorophenyl)methylidene]propane-2-sulfinamide;6-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one;2,4,6-trifluorobenzaldehyde?

The canonical SMILES for 2-[(2R)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1,3,5-trifluorobenzene;2-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1,3,5-trifluorobenzene;(1R)-N-chloro-1-(2,4,6-trifluorophenyl)ethanamine;2-fluoro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;5-hydroxy-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzoic acid;6-hydroxy-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one;(S)-2-methylpropane-2-sulfinamide;methyl 2,4,6-trifluoro-3-formylbenzoate;(S)-2-methyl-N-[(2,4,6-trifluorophenyl)methylidene]propane-2-sulfinamide;6-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one;2,4,6-trifluorobenzaldehyde is CC(C)(C)[S@@](N)=O.CC(C)(C)[S@](=O)N=Cc1c(F)cc(F)cc1F.COC(=O)c1c(F)cc(F)c(C=O)c1F.C[C@@H](C[S@@](=O)C(C)(C)C)c1c(F)cc(F)cc1F.C[C@@H](NCl)c1c(F)cc(F)cc1F.C[C@@H](Nc1ccc(O)cc1C(=O)O)c1c(F)cc(F)cc1F.C[C@H](C[S@@](=O)C(C)(C)C)c1c(F)cc(F)cc1F.C[C@H](c1c(F)cc(F)cc1F)n1cnc(=O)c2cc(O)ccc21.C[C@H](c1c(F)cc(F)cc1F)n1cnc(=O)c2cc(Oc3ncc(Cn4nccn4)cc3C(F)(F)F)ccc21.Fc1ncc(Cn2nccn2)cc1C(F)(F)F.O=Cc1c(F)cc(F)cc1F.

What is the InChIKey of 2-[(2R)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1,3,5-trifluorobenzene;2-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1,3,5-trifluorobenzene;(1R)-N-chloro-1-(2,4,6-trifluorophenyl)ethanamine;2-fluoro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;5-hydroxy-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzoic acid;6-hydroxy-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one;(S)-2-methylpropane-2-sulfinamide;methyl 2,4,6-trifluoro-3-formylbenzoate;(S)-2-methyl-N-[(2,4,6-trifluorophenyl)methylidene]propane-2-sulfinamide;6-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one;2,4,6-trifluorobenzaldehyde?

The InChIKey is IHNJWOLFQLGLSO-WPUOQCLDSA-N. The full InChI is InChI=1S/C25H16F6N6O2.C16H11F3N2O2.C15H12F3NO3.2C13H17F3OS.C11H12F3NOS.C9H6F4N4.C9H5F3O3.C8H7ClF3N.C7H3F3O.C4H11NOS/c1-13(22-19(27)7-15(26)8-20(22)28)36-12-33-23(38)17-9-16(2-3-21(17)36)39-24-18(25(29,30)31)6-14(10-32-24)11-37-34-4-5-35-37;1-8(15-12(18)4-9(17)5-13(15)19)21-7-20-16(23)11-6-10(22)2-3-14(11)21;1-7(14-11(17)4-8(16)5-12(14)18)19-13-3-2-9(20)6-10(13)15(21)22;2*1-8(7-18(17)13(2,3)4)12-10(15)5-9(14)6-11(12)16;1-11(2,3)17(16)15-6-8-9(13)4-7(12)5-10(8)14;10-8-7(9(11,12)13)3-6(4-14-8)5-17-15-1-2-16-17;1-15-9(14)7-6(11)2-5(10)4(3-13)8(7)12;1-4(13-9)8-6(11)2-5(10)3-7(8)12;8-4-1-6(9)5(3-11)7(10)2-4;1-4(2,3)7(5)6/h2-10,12-13H,11H2,1H3;2-8,22H,1H3;2-7,19-20H,1H3,(H,21,22);2*5-6,8H,7H2,1-4H3;4-6H,1-3H3;1-4H,5H2;2-3H,1H3;2-4,13H,1H3;1-3H;5H2,1-3H3/t13-;8-;7-;8-,18+;8-,18-;17-;;;4-;;7-/m111010..1.0/s1.

What are the key properties of 2-[(2R)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1,3,5-trifluorobenzene;2-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1,3,5-trifluorobenzene;(1R)-N-chloro-1-(2,4,6-trifluorophenyl)ethanamine;2-fluoro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;5-hydroxy-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzoic acid;6-hydroxy-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one;(S)-2-methylpropane-2-sulfinamide;methyl 2,4,6-trifluoro-3-formylbenzoate;(S)-2-methyl-N-[(2,4,6-trifluorophenyl)methylidene]propane-2-sulfinamide;6-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one;2,4,6-trifluorobenzaldehyde?

2-[(2R)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1,3,5-trifluorobenzene;2-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1,3,5-trifluorobenzene;(1R)-N-chloro-1-(2,4,6-trifluorophenyl)ethanamine;2-fluoro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;5-hydroxy-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzoic acid;6-hydroxy-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one;(S)-2-methylpropane-2-sulfinamide;methyl 2,4,6-trifluoro-3-formylbenzoate;(S)-2-methyl-N-[(2,4,6-trifluorophenyl)methylidene]propane-2-sulfinamide;6-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one;2,4,6-trifluorobenzaldehyde has a molecular weight of 2953.12 g/mol, XLogP of 31.39, 27 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1,3,5-trifluorobenzene;2-[(2S)-1-[(R)-tert-butylsulfinyl]propan-2-yl]-1,3,5-trifluorobenzene;(1R)-N-chloro-1-(2,4,6-trifluorophenyl)ethanamine;2-fluoro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;5-hydroxy-2-[[(1R)-1-(2,4,6-trifluorophenyl)ethyl]amino]benzoic acid;6-hydroxy-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one;(S)-2-methylpropane-2-sulfinamide;methyl 2,4,6-trifluoro-3-formylbenzoate;(S)-2-methyl-N-[(2,4,6-trifluorophenyl)methylidene]propane-2-sulfinamide;6-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(1R)-1-(2,4,6-trifluorophenyl)ethyl]quinazolin-4-one;2,4,6-trifluorobenzaldehyde is sourced from PubChem (CID 158700850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).