5-bromo-2-fluoro-4-methylbenzoic acid;tert-butyl 5-bromo-2-fluoro-4-methylbenzoate;tert-butyl 5-ethenyl-2-fluoro-4-methylbenzoate;tert-butyl 5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoate;tris(carbon dioxide);5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoic acid;5-(2-ethylcyclopropyl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine

C101H118Br2F6N10O17 — CID 159935580

About 5-bromo-2-fluoro-4-methylbenzoic acid;tert-butyl 5-bromo-2-fluoro-4-methylbenzoate;tert-butyl 5-ethenyl-2-fluoro-4-methylbenzoate;tert-butyl 5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoate;tris(carbon dioxide);5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoic acid;5-(2-ethylcyclopropyl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine

5-bromo-2-fluoro-4-methylbenzoic acid;tert-butyl 5-bromo-2-fluoro-4-methylbenzoate;tert-butyl 5-ethenyl-2-fluoro-4-methylbenzoate;tert-butyl 5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoate;tris(carbon dioxide);5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoic acid;5-(2-ethylcyclopropyl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine (PubChem CID 159935580) has the molecular formula C101H118Br2F6N10O17 and a molecular weight of 2017.90 g/mol. Its IUPAC name is 5-bromo-2-fluoro-4-methylbenzoic acid;tert-butyl 5-bromo-2-fluoro-4-methylbenzoate;tert-butyl 5-ethenyl-2-fluoro-4-methylbenzoate;tert-butyl 5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoate;tris(carbon dioxide);5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoic acid;5-(2-ethylcyclopropyl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 5-bromo-2-fluoro-4-methylbenzoic acid;tert-butyl 5-bromo-2-fluoro-4-methylbenzoate;tert-butyl 5-ethenyl-2-fluoro-4-methylbenzoate;tert-butyl 5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoate;tris(carbon dioxide);5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoic acid;5-(2-ethylcyclopropyl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine
• PubChem CID: 159935580
• Molecular Formula: C101H118Br2F6N10O17
• Molecular Weight: 2017.90 g/mol
• Exact Mass: 2014.69
• IUPAC Name: 5-bromo-2-fluoro-4-methylbenzoic acid;tert-butyl 5-bromo-2-fluoro-4-methylbenzoate;tert-butyl 5-ethenyl-2-fluoro-4-methylbenzoate;tert-butyl 5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoate;tris(carbon dioxide);5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoic acid;5-(2-ethylcyclopropyl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine
• SMILES: C.C=Cc1cc(C(=O)OC(C)(C)C)c(F)cc1C.CC(C)n1cnnc1-c1cccc(N)n1.CCC1CC1c1cc(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)c(F)cc1C.CCC1CC1c1cc(C(=O)O)c(F)cc1C.CCC1CC1c1cc(C(=O)OC(C)(C)C)c(F)cc1C.Cc1cc(F)c(C(=O)O)cc1Br.Cc1cc(F)c(C(=O)OC(C)(C)C)cc1Br.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C23H26FN5O.C17H23FO2.C14H17FO2.C13H15FO2.C12H14BrFO2.C10H13N5.C8H6BrFO2.3CO2.CH4/c1-5-15-10-17(15)16-11-18(19(24)9-14(16)4)23(30)27-21-8-6-7-20(26-21)22-28-25-12-29(22)13(2)3;1-6-11-8-13(11)12-9-14(15(18)7-10(12)2)16(19)20-17(3,4)5;1-6-10-8-11(12(15)7-9(10)2)13(16)17-14(3,4)5;1-3-8-5-10(8)9-6-11(13(15)16)12(14)4-7(9)2;1-7-5-10(14)8(6-9(7)13)11(15)16-12(2,3)4;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;1-4-2-7(10)5(8(11)12)3-6(4)9;3*2-1-3;/h6-9,11-13,15,17H,5,10H2,1-4H3,(H,26,27,30);7,9,11,13H,6,8H2,1-5H3;6-8H,1H2,2-5H3;4,6,8,10H,3,5H2,1-2H3,(H,15,16);5-6H,1-4H3;3-7H,1-2H3,(H2,11,13);2-3H,1H3,(H,11,12);;;;1H4
• InChIKey: OAEZVVUISWDJRY-UHFFFAOYSA-N
• XLogP: 23.65
• TPSA: 398.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2017.90
LogP ≤ 5	23.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-4-methylbenzoic acid;tert-butyl 5-bromo-2-fluoro-4-methylbenzoate;tert-butyl 5-ethenyl-2-fluoro-4-methylbenzoate;tert-butyl 5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoate;tris(carbon dioxide);5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoic acid;5-(2-ethylcyclopropyl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine?

The IUPAC name of 5-bromo-2-fluoro-4-methylbenzoic acid;tert-butyl 5-bromo-2-fluoro-4-methylbenzoate;tert-butyl 5-ethenyl-2-fluoro-4-methylbenzoate;tert-butyl 5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoate;tris(carbon dioxide);5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoic acid;5-(2-ethylcyclopropyl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine (CID 159935580) is 5-bromo-2-fluoro-4-methylbenzoic acid;tert-butyl 5-bromo-2-fluoro-4-methylbenzoate;tert-butyl 5-ethenyl-2-fluoro-4-methylbenzoate;tert-butyl 5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoate;tris(carbon dioxide);5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoic acid;5-(2-ethylcyclopropyl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine.

What is the SMILES notation for 5-bromo-2-fluoro-4-methylbenzoic acid;tert-butyl 5-bromo-2-fluoro-4-methylbenzoate;tert-butyl 5-ethenyl-2-fluoro-4-methylbenzoate;tert-butyl 5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoate;tris(carbon dioxide);5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoic acid;5-(2-ethylcyclopropyl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine?

The canonical SMILES for 5-bromo-2-fluoro-4-methylbenzoic acid;tert-butyl 5-bromo-2-fluoro-4-methylbenzoate;tert-butyl 5-ethenyl-2-fluoro-4-methylbenzoate;tert-butyl 5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoate;tris(carbon dioxide);5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoic acid;5-(2-ethylcyclopropyl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine is C.C=Cc1cc(C(=O)OC(C)(C)C)c(F)cc1C.CC(C)n1cnnc1-c1cccc(N)n1.CCC1CC1c1cc(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)c(F)cc1C.CCC1CC1c1cc(C(=O)O)c(F)cc1C.CCC1CC1c1cc(C(=O)OC(C)(C)C)c(F)cc1C.Cc1cc(F)c(C(=O)O)cc1Br.Cc1cc(F)c(C(=O)OC(C)(C)C)cc1Br.O=C=O.O=C=O.O=C=O.

What is the InChIKey of 5-bromo-2-fluoro-4-methylbenzoic acid;tert-butyl 5-bromo-2-fluoro-4-methylbenzoate;tert-butyl 5-ethenyl-2-fluoro-4-methylbenzoate;tert-butyl 5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoate;tris(carbon dioxide);5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoic acid;5-(2-ethylcyclopropyl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine?

The InChIKey is OAEZVVUISWDJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O.C17H23FO2.C14H17FO2.C13H15FO2.C12H14BrFO2.C10H13N5.C8H6BrFO2.3CO2.CH4/c1-5-15-10-17(15)16-11-18(19(24)9-14(16)4)23(30)27-21-8-6-7-20(26-21)22-28-25-12-29(22)13(2)3;1-6-11-8-13(11)12-9-14(15(18)7-10(12)2)16(19)20-17(3,4)5;1-6-10-8-11(12(15)7-9(10)2)13(16)17-14(3,4)5;1-3-8-5-10(8)9-6-11(13(15)16)12(14)4-7(9)2;1-7-5-10(14)8(6-9(7)13)11(15)16-12(2,3)4;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;1-4-2-7(10)5(8(11)12)3-6(4)9;3*2-1-3;/h6-9,11-13,15,17H,5,10H2,1-4H3,(H,26,27,30);7,9,11,13H,6,8H2,1-5H3;6-8H,1H2,2-5H3;4,6,8,10H,3,5H2,1-2H3,(H,15,16);5-6H,1-4H3;3-7H,1-2H3,(H2,11,13);2-3H,1H3,(H,11,12);;;;1H4.

What are the key properties of 5-bromo-2-fluoro-4-methylbenzoic acid;tert-butyl 5-bromo-2-fluoro-4-methylbenzoate;tert-butyl 5-ethenyl-2-fluoro-4-methylbenzoate;tert-butyl 5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoate;tris(carbon dioxide);5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoic acid;5-(2-ethylcyclopropyl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine?

5-bromo-2-fluoro-4-methylbenzoic acid;tert-butyl 5-bromo-2-fluoro-4-methylbenzoate;tert-butyl 5-ethenyl-2-fluoro-4-methylbenzoate;tert-butyl 5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoate;tris(carbon dioxide);5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoic acid;5-(2-ethylcyclopropyl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine has a molecular weight of 2017.90 g/mol, XLogP of 23.65, 18 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-fluoro-4-methylbenzoic acid;tert-butyl 5-bromo-2-fluoro-4-methylbenzoate;tert-butyl 5-ethenyl-2-fluoro-4-methylbenzoate;tert-butyl 5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoate;tris(carbon dioxide);5-(2-ethylcyclopropyl)-2-fluoro-4-methylbenzoic acid;5-(2-ethylcyclopropyl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;methane;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine is sourced from PubChem (CID 159935580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).