4-bromo-1-methyl-2-propan-2-ylbenzene;4-tert-butyl-1-methoxy-2-propan-2-ylbenzene;2-chloro-1-fluoro-3-propan-2-ylbenzene;3-chloro-2-propan-2-ylpyridine;3-chloro-1,2,4-trifluoro-5-propan-2-ylbenzene;1,3-difluoro-4-methyl-2-propan-2-ylbenzene;2,3-difluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;3-fluoro-4-propan-2-ylbenzonitrile;4-fluoro-2-propan-2-yl-1-(trifluoromethoxy)benzene;1-methoxy-2-propan-2-ylbenzene;4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene;4-methyl-2-propan-2-yl-1-(trifluoromethyl)benzene;4-phenyl-2-propan-2-ylpyridine;5-phenyl-2-propan-2-ylpyridine;7-propan-2-yl-1H-indazole;2-propan-2-yl-1,6-naphthyridine

C181H214BrCl3F20N8O4 — CID 161028501

About 4-bromo-1-methyl-2-propan-2-ylbenzene;4-tert-butyl-1-methoxy-2-propan-2-ylbenzene;2-chloro-1-fluoro-3-propan-2-ylbenzene;3-chloro-2-propan-2-ylpyridine;3-chloro-1,2,4-trifluoro-5-propan-2-ylbenzene;1,3-difluoro-4-methyl-2-propan-2-ylbenzene;2,3-difluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;3-fluoro-4-propan-2-ylbenzonitrile;4-fluoro-2-propan-2-yl-1-(trifluoromethoxy)benzene;1-methoxy-2-propan-2-ylbenzene;4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene;4-methyl-2-propan-2-yl-1-(trifluoromethyl)benzene;4-phenyl-2-propan-2-ylpyridine;5-phenyl-2-propan-2-ylpyridine;7-propan-2-yl-1H-indazole;2-propan-2-yl-1,6-naphthyridine

4-bromo-1-methyl-2-propan-2-ylbenzene;4-tert-butyl-1-methoxy-2-propan-2-ylbenzene;2-chloro-1-fluoro-3-propan-2-ylbenzene;3-chloro-2-propan-2-ylpyridine;3-chloro-1,2,4-trifluoro-5-propan-2-ylbenzene;1,3-difluoro-4-methyl-2-propan-2-ylbenzene;2,3-difluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;3-fluoro-4-propan-2-ylbenzonitrile;4-fluoro-2-propan-2-yl-1-(trifluoromethoxy)benzene;1-methoxy-2-propan-2-ylbenzene;4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene;4-methyl-2-propan-2-yl-1-(trifluoromethyl)benzene;4-phenyl-2-propan-2-ylpyridine;5-phenyl-2-propan-2-ylpyridine;7-propan-2-yl-1H-indazole;2-propan-2-yl-1,6-naphthyridine (PubChem CID 161028501) has the molecular formula C181H214BrCl3F20N8O4 and a molecular weight of 3131.98 g/mol. Its IUPAC name is 4-bromo-1-methyl-2-propan-2-ylbenzene;4-tert-butyl-1-methoxy-2-propan-2-ylbenzene;2-chloro-1-fluoro-3-propan-2-ylbenzene;3-chloro-2-propan-2-ylpyridine;3-chloro-1,2,4-trifluoro-5-propan-2-ylbenzene;1,3-difluoro-4-methyl-2-propan-2-ylbenzene;2,3-difluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;3-fluoro-4-propan-2-ylbenzonitrile;4-fluoro-2-propan-2-yl-1-(trifluoromethoxy)benzene;1-methoxy-2-propan-2-ylbenzene;4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene;4-methyl-2-propan-2-yl-1-(trifluoromethyl)benzene;4-phenyl-2-propan-2-ylpyridine;5-phenyl-2-propan-2-ylpyridine;7-propan-2-yl-1H-indazole;2-propan-2-yl-1,6-naphthyridine.

Molecular Properties

• Compound Name: 4-bromo-1-methyl-2-propan-2-ylbenzene;4-tert-butyl-1-methoxy-2-propan-2-ylbenzene;2-chloro-1-fluoro-3-propan-2-ylbenzene;3-chloro-2-propan-2-ylpyridine;3-chloro-1,2,4-trifluoro-5-propan-2-ylbenzene;1,3-difluoro-4-methyl-2-propan-2-ylbenzene;2,3-difluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;3-fluoro-4-propan-2-ylbenzonitrile;4-fluoro-2-propan-2-yl-1-(trifluoromethoxy)benzene;1-methoxy-2-propan-2-ylbenzene;4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene;4-methyl-2-propan-2-yl-1-(trifluoromethyl)benzene;4-phenyl-2-propan-2-ylpyridine;5-phenyl-2-propan-2-ylpyridine;7-propan-2-yl-1H-indazole;2-propan-2-yl-1,6-naphthyridine
• PubChem CID: 161028501
• Molecular Formula: C181H214BrCl3F20N8O4
• Molecular Weight: 3131.98 g/mol
• Exact Mass: 3127.47
• IUPAC Name: 4-bromo-1-methyl-2-propan-2-ylbenzene;4-tert-butyl-1-methoxy-2-propan-2-ylbenzene;2-chloro-1-fluoro-3-propan-2-ylbenzene;3-chloro-2-propan-2-ylpyridine;3-chloro-1,2,4-trifluoro-5-propan-2-ylbenzene;1,3-difluoro-4-methyl-2-propan-2-ylbenzene;2,3-difluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;3-fluoro-4-propan-2-ylbenzonitrile;4-fluoro-2-propan-2-yl-1-(trifluoromethoxy)benzene;1-methoxy-2-propan-2-ylbenzene;4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene;4-methyl-2-propan-2-yl-1-(trifluoromethyl)benzene;4-phenyl-2-propan-2-ylpyridine;5-phenyl-2-propan-2-ylpyridine;7-propan-2-yl-1H-indazole;2-propan-2-yl-1,6-naphthyridine
• SMILES: CC(C)c1cc(-c2ccccc2)ccn1.CC(C)c1cc(F)c(F)c(Cl)c1F.CC(C)c1cc(F)ccc1OC(F)(F)F.CC(C)c1ccc(-c2ccccc2)cn1.CC(C)c1ccc(C#N)cc1F.CC(C)c1ccc2cnccc2n1.CC(C)c1cccc(F)c1Cl.CC(C)c1cccc2cn[nH]c12.CC(C)c1ncccc1Cl.COc1ccc(C(C)(C)C)cc1C(C)C.COc1ccc(C(C)C)c(F)c1.COc1ccccc1C(C)C.Cc1ccc(Br)cc1C(C)C.Cc1ccc(C(C)C)c(C(F)(F)F)c1.Cc1ccc(C(C)C)c(F)c1F.Cc1ccc(C(F)(F)F)c(C(C)C)c1.Cc1ccc(F)c(C(C)C)c1F
• InChI: InChI=1S/2C14H15N.C14H22O.2C11H13F3.C11H12N2.C10H13Br.C10H10F4O.2C10H12F2.C10H10FN.C10H13FO.C10H12N2.C10H14O.C9H8ClF3.C9H10ClF.C8H10ClN/c1-11(2)14-10-13(8-9-15-14)12-6-4-3-5-7-12;1-11(2)14-9-8-13(10-15-14)12-6-4-3-5-7-12;1-10(2)12-9-11(14(3,4)5)7-8-13(12)15-6;1-7(2)9-6-8(3)4-5-10(9)11(12,13)14;1-7(2)9-5-4-8(3)6-10(9)11(12,13)14;1-8(2)10-4-3-9-7-12-6-5-11(9)13-10;1-7(2)10-6-9(11)5-4-8(10)3;1-6(2)8-5-7(11)3-4-9(8)15-10(12,13)14;1-6(2)9-8(11)5-4-7(3)10(9)12;1-6(2)8-5-4-7(3)9(11)10(8)12;1-7(2)9-4-3-8(6-12)5-10(9)11;1-7(2)9-5-4-8(12-3)6-10(9)11;1-7(2)9-5-3-4-8-6-11-12-10(8)9;1-8(2)9-6-4-5-7-10(9)11-3;1-4(2)5-3-6(11)9(13)7(10)8(5)12;1-6(2)7-4-3-5-8(11)9(7)10;1-6(2)8-7(9)4-3-5-10-8/h2*3-11H,1-2H3;7-10H,1-6H3;2*4-7H,1-3H3;3-8H,1-2H3;4-7H,1-3H3;3-6H,1-2H3;2*4-6H,1-3H3;3-5,7H,1-2H3;4-7H,1-3H3;3-7H,1-2H3,(H,11,12);4-8H,1-3H3;3-4H,1-2H3;3-6H,1-2H3;3-6H,1-2H3
• InChIKey: TZHMXODJDCIOFV-UHFFFAOYSA-N
• XLogP: 59.03
• TPSA: 153.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3131.98
LogP ≤ 5	59.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-2-propan-2-ylbenzene;4-tert-butyl-1-methoxy-2-propan-2-ylbenzene;2-chloro-1-fluoro-3-propan-2-ylbenzene;3-chloro-2-propan-2-ylpyridine;3-chloro-1,2,4-trifluoro-5-propan-2-ylbenzene;1,3-difluoro-4-methyl-2-propan-2-ylbenzene;2,3-difluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;3-fluoro-4-propan-2-ylbenzonitrile;4-fluoro-2-propan-2-yl-1-(trifluoromethoxy)benzene;1-methoxy-2-propan-2-ylbenzene;4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene;4-methyl-2-propan-2-yl-1-(trifluoromethyl)benzene;4-phenyl-2-propan-2-ylpyridine;5-phenyl-2-propan-2-ylpyridine;7-propan-2-yl-1H-indazole;2-propan-2-yl-1,6-naphthyridine?

The IUPAC name of 4-bromo-1-methyl-2-propan-2-ylbenzene;4-tert-butyl-1-methoxy-2-propan-2-ylbenzene;2-chloro-1-fluoro-3-propan-2-ylbenzene;3-chloro-2-propan-2-ylpyridine;3-chloro-1,2,4-trifluoro-5-propan-2-ylbenzene;1,3-difluoro-4-methyl-2-propan-2-ylbenzene;2,3-difluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;3-fluoro-4-propan-2-ylbenzonitrile;4-fluoro-2-propan-2-yl-1-(trifluoromethoxy)benzene;1-methoxy-2-propan-2-ylbenzene;4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene;4-methyl-2-propan-2-yl-1-(trifluoromethyl)benzene;4-phenyl-2-propan-2-ylpyridine;5-phenyl-2-propan-2-ylpyridine;7-propan-2-yl-1H-indazole;2-propan-2-yl-1,6-naphthyridine (CID 161028501) is 4-bromo-1-methyl-2-propan-2-ylbenzene;4-tert-butyl-1-methoxy-2-propan-2-ylbenzene;2-chloro-1-fluoro-3-propan-2-ylbenzene;3-chloro-2-propan-2-ylpyridine;3-chloro-1,2,4-trifluoro-5-propan-2-ylbenzene;1,3-difluoro-4-methyl-2-propan-2-ylbenzene;2,3-difluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;3-fluoro-4-propan-2-ylbenzonitrile;4-fluoro-2-propan-2-yl-1-(trifluoromethoxy)benzene;1-methoxy-2-propan-2-ylbenzene;4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene;4-methyl-2-propan-2-yl-1-(trifluoromethyl)benzene;4-phenyl-2-propan-2-ylpyridine;5-phenyl-2-propan-2-ylpyridine;7-propan-2-yl-1H-indazole;2-propan-2-yl-1,6-naphthyridine.

What is the SMILES notation for 4-bromo-1-methyl-2-propan-2-ylbenzene;4-tert-butyl-1-methoxy-2-propan-2-ylbenzene;2-chloro-1-fluoro-3-propan-2-ylbenzene;3-chloro-2-propan-2-ylpyridine;3-chloro-1,2,4-trifluoro-5-propan-2-ylbenzene;1,3-difluoro-4-methyl-2-propan-2-ylbenzene;2,3-difluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;3-fluoro-4-propan-2-ylbenzonitrile;4-fluoro-2-propan-2-yl-1-(trifluoromethoxy)benzene;1-methoxy-2-propan-2-ylbenzene;4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene;4-methyl-2-propan-2-yl-1-(trifluoromethyl)benzene;4-phenyl-2-propan-2-ylpyridine;5-phenyl-2-propan-2-ylpyridine;7-propan-2-yl-1H-indazole;2-propan-2-yl-1,6-naphthyridine?

The canonical SMILES for 4-bromo-1-methyl-2-propan-2-ylbenzene;4-tert-butyl-1-methoxy-2-propan-2-ylbenzene;2-chloro-1-fluoro-3-propan-2-ylbenzene;3-chloro-2-propan-2-ylpyridine;3-chloro-1,2,4-trifluoro-5-propan-2-ylbenzene;1,3-difluoro-4-methyl-2-propan-2-ylbenzene;2,3-difluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;3-fluoro-4-propan-2-ylbenzonitrile;4-fluoro-2-propan-2-yl-1-(trifluoromethoxy)benzene;1-methoxy-2-propan-2-ylbenzene;4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene;4-methyl-2-propan-2-yl-1-(trifluoromethyl)benzene;4-phenyl-2-propan-2-ylpyridine;5-phenyl-2-propan-2-ylpyridine;7-propan-2-yl-1H-indazole;2-propan-2-yl-1,6-naphthyridine is CC(C)c1cc(-c2ccccc2)ccn1.CC(C)c1cc(F)c(F)c(Cl)c1F.CC(C)c1cc(F)ccc1OC(F)(F)F.CC(C)c1ccc(-c2ccccc2)cn1.CC(C)c1ccc(C#N)cc1F.CC(C)c1ccc2cnccc2n1.CC(C)c1cccc(F)c1Cl.CC(C)c1cccc2cn[nH]c12.CC(C)c1ncccc1Cl.COc1ccc(C(C)(C)C)cc1C(C)C.COc1ccc(C(C)C)c(F)c1.COc1ccccc1C(C)C.Cc1ccc(Br)cc1C(C)C.Cc1ccc(C(C)C)c(C(F)(F)F)c1.Cc1ccc(C(C)C)c(F)c1F.Cc1ccc(C(F)(F)F)c(C(C)C)c1.Cc1ccc(F)c(C(C)C)c1F.

What is the InChIKey of 4-bromo-1-methyl-2-propan-2-ylbenzene;4-tert-butyl-1-methoxy-2-propan-2-ylbenzene;2-chloro-1-fluoro-3-propan-2-ylbenzene;3-chloro-2-propan-2-ylpyridine;3-chloro-1,2,4-trifluoro-5-propan-2-ylbenzene;1,3-difluoro-4-methyl-2-propan-2-ylbenzene;2,3-difluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;3-fluoro-4-propan-2-ylbenzonitrile;4-fluoro-2-propan-2-yl-1-(trifluoromethoxy)benzene;1-methoxy-2-propan-2-ylbenzene;4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene;4-methyl-2-propan-2-yl-1-(trifluoromethyl)benzene;4-phenyl-2-propan-2-ylpyridine;5-phenyl-2-propan-2-ylpyridine;7-propan-2-yl-1H-indazole;2-propan-2-yl-1,6-naphthyridine?

The InChIKey is TZHMXODJDCIOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H15N.C14H22O.2C11H13F3.C11H12N2.C10H13Br.C10H10F4O.2C10H12F2.C10H10FN.C10H13FO.C10H12N2.C10H14O.C9H8ClF3.C9H10ClF.C8H10ClN/c1-11(2)14-10-13(8-9-15-14)12-6-4-3-5-7-12;1-11(2)14-9-8-13(10-15-14)12-6-4-3-5-7-12;1-10(2)12-9-11(14(3,4)5)7-8-13(12)15-6;1-7(2)9-6-8(3)4-5-10(9)11(12,13)14;1-7(2)9-5-4-8(3)6-10(9)11(12,13)14;1-8(2)10-4-3-9-7-12-6-5-11(9)13-10;1-7(2)10-6-9(11)5-4-8(10)3;1-6(2)8-5-7(11)3-4-9(8)15-10(12,13)14;1-6(2)9-8(11)5-4-7(3)10(9)12;1-6(2)8-5-4-7(3)9(11)10(8)12;1-7(2)9-4-3-8(6-12)5-10(9)11;1-7(2)9-5-4-8(12-3)6-10(9)11;1-7(2)9-5-3-4-8-6-11-12-10(8)9;1-8(2)9-6-4-5-7-10(9)11-3;1-4(2)5-3-6(11)9(13)7(10)8(5)12;1-6(2)7-4-3-5-8(11)9(7)10;1-6(2)8-7(9)4-3-5-10-8/h2*3-11H,1-2H3;7-10H,1-6H3;2*4-7H,1-3H3;3-8H,1-2H3;4-7H,1-3H3;3-6H,1-2H3;2*4-6H,1-3H3;3-5,7H,1-2H3;4-7H,1-3H3;3-7H,1-2H3,(H,11,12);4-8H,1-3H3;3-4H,1-2H3;3-6H,1-2H3;3-6H,1-2H3.

What are the key properties of 4-bromo-1-methyl-2-propan-2-ylbenzene;4-tert-butyl-1-methoxy-2-propan-2-ylbenzene;2-chloro-1-fluoro-3-propan-2-ylbenzene;3-chloro-2-propan-2-ylpyridine;3-chloro-1,2,4-trifluoro-5-propan-2-ylbenzene;1,3-difluoro-4-methyl-2-propan-2-ylbenzene;2,3-difluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;3-fluoro-4-propan-2-ylbenzonitrile;4-fluoro-2-propan-2-yl-1-(trifluoromethoxy)benzene;1-methoxy-2-propan-2-ylbenzene;4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene;4-methyl-2-propan-2-yl-1-(trifluoromethyl)benzene;4-phenyl-2-propan-2-ylpyridine;5-phenyl-2-propan-2-ylpyridine;7-propan-2-yl-1H-indazole;2-propan-2-yl-1,6-naphthyridine?

4-bromo-1-methyl-2-propan-2-ylbenzene;4-tert-butyl-1-methoxy-2-propan-2-ylbenzene;2-chloro-1-fluoro-3-propan-2-ylbenzene;3-chloro-2-propan-2-ylpyridine;3-chloro-1,2,4-trifluoro-5-propan-2-ylbenzene;1,3-difluoro-4-methyl-2-propan-2-ylbenzene;2,3-difluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;3-fluoro-4-propan-2-ylbenzonitrile;4-fluoro-2-propan-2-yl-1-(trifluoromethoxy)benzene;1-methoxy-2-propan-2-ylbenzene;4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene;4-methyl-2-propan-2-yl-1-(trifluoromethyl)benzene;4-phenyl-2-propan-2-ylpyridine;5-phenyl-2-propan-2-ylpyridine;7-propan-2-yl-1H-indazole;2-propan-2-yl-1,6-naphthyridine has a molecular weight of 3131.98 g/mol, XLogP of 59.03, 23 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-1-methyl-2-propan-2-ylbenzene;4-tert-butyl-1-methoxy-2-propan-2-ylbenzene;2-chloro-1-fluoro-3-propan-2-ylbenzene;3-chloro-2-propan-2-ylpyridine;3-chloro-1,2,4-trifluoro-5-propan-2-ylbenzene;1,3-difluoro-4-methyl-2-propan-2-ylbenzene;2,3-difluoro-1-methyl-4-propan-2-ylbenzene;2-fluoro-4-methoxy-1-propan-2-ylbenzene;3-fluoro-4-propan-2-ylbenzonitrile;4-fluoro-2-propan-2-yl-1-(trifluoromethoxy)benzene;1-methoxy-2-propan-2-ylbenzene;4-methyl-1-propan-2-yl-2-(trifluoromethyl)benzene;4-methyl-2-propan-2-yl-1-(trifluoromethyl)benzene;4-phenyl-2-propan-2-ylpyridine;5-phenyl-2-propan-2-ylpyridine;7-propan-2-yl-1H-indazole;2-propan-2-yl-1,6-naphthyridine is sourced from PubChem (CID 161028501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).