2-tert-butyl-1-(difluoromethyl)-3-fluorobenzene;2-tert-butyl-3,4-difluorophenol;1-tert-butyl-2-fluorobenzene;2-tert-butyl-3-fluorophenol;5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methylimidazole;5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methyl-2-nitroimidazole;(2-tert-butyl-3-fluorophenoxy)methyl-methylphosphinic acid;(2-tert-butyl-3-fluorophenyl) dihydrogen phosphate;2-(2-tert-butyl-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-tert-butyl-2-methoxybenzene;2-tert-butyl-3-methylphenol;2-tert-butylphenol;3-tert-butylphenol;1-tert-butyl-2-propan-2-ylbenzene;1-tert-butyl-2-(trifluoromethyl)benzene

C175H237BF15N5O19P2 — CID 158501479

About 2-tert-butyl-1-(difluoromethyl)-3-fluorobenzene;2-tert-butyl-3,4-difluorophenol;1-tert-butyl-2-fluorobenzene;2-tert-butyl-3-fluorophenol;5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methylimidazole;5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methyl-2-nitroimidazole;(2-tert-butyl-3-fluorophenoxy)methyl-methylphosphinic acid;(2-tert-butyl-3-fluorophenyl) dihydrogen phosphate;2-(2-tert-butyl-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-tert-butyl-2-methoxybenzene;2-tert-butyl-3-methylphenol;2-tert-butylphenol;3-tert-butylphenol;1-tert-butyl-2-propan-2-ylbenzene;1-tert-butyl-2-(trifluoromethyl)benzene

2-tert-butyl-1-(difluoromethyl)-3-fluorobenzene;2-tert-butyl-3,4-difluorophenol;1-tert-butyl-2-fluorobenzene;2-tert-butyl-3-fluorophenol;5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methylimidazole;5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methyl-2-nitroimidazole;(2-tert-butyl-3-fluorophenoxy)methyl-methylphosphinic acid;(2-tert-butyl-3-fluorophenyl) dihydrogen phosphate;2-(2-tert-butyl-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-tert-butyl-2-methoxybenzene;2-tert-butyl-3-methylphenol;2-tert-butylphenol;3-tert-butylphenol;1-tert-butyl-2-propan-2-ylbenzene;1-tert-butyl-2-(trifluoromethyl)benzene (PubChem CID 158501479) has the molecular formula C175H237BF15N5O19P2 and a molecular weight of 3072.57 g/mol. Its IUPAC name is 2-tert-butyl-1-(difluoromethyl)-3-fluorobenzene;2-tert-butyl-3,4-difluorophenol;1-tert-butyl-2-fluorobenzene;2-tert-butyl-3-fluorophenol;5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methylimidazole;5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methyl-2-nitroimidazole;(2-tert-butyl-3-fluorophenoxy)methyl-methylphosphinic acid;(2-tert-butyl-3-fluorophenyl) dihydrogen phosphate;2-(2-tert-butyl-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-tert-butyl-2-methoxybenzene;2-tert-butyl-3-methylphenol;2-tert-butylphenol;3-tert-butylphenol;1-tert-butyl-2-propan-2-ylbenzene;1-tert-butyl-2-(trifluoromethyl)benzene.

Molecular Properties

• Compound Name: 2-tert-butyl-1-(difluoromethyl)-3-fluorobenzene;2-tert-butyl-3,4-difluorophenol;1-tert-butyl-2-fluorobenzene;2-tert-butyl-3-fluorophenol;5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methylimidazole;5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methyl-2-nitroimidazole;(2-tert-butyl-3-fluorophenoxy)methyl-methylphosphinic acid;(2-tert-butyl-3-fluorophenyl) dihydrogen phosphate;2-(2-tert-butyl-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-tert-butyl-2-methoxybenzene;2-tert-butyl-3-methylphenol;2-tert-butylphenol;3-tert-butylphenol;1-tert-butyl-2-propan-2-ylbenzene;1-tert-butyl-2-(trifluoromethyl)benzene
• PubChem CID: 158501479
• Molecular Formula: C175H237BF15N5O19P2
• Molecular Weight: 3072.57 g/mol
• Exact Mass: 3070.71
• IUPAC Name: 2-tert-butyl-1-(difluoromethyl)-3-fluorobenzene;2-tert-butyl-3,4-difluorophenol;1-tert-butyl-2-fluorobenzene;2-tert-butyl-3-fluorophenol;5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methylimidazole;5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methyl-2-nitroimidazole;(2-tert-butyl-3-fluorophenoxy)methyl-methylphosphinic acid;(2-tert-butyl-3-fluorophenyl) dihydrogen phosphate;2-(2-tert-butyl-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-tert-butyl-2-methoxybenzene;2-tert-butyl-3-methylphenol;2-tert-butylphenol;3-tert-butylphenol;1-tert-butyl-2-propan-2-ylbenzene;1-tert-butyl-2-(trifluoromethyl)benzene
• SMILES: CC(C)(C)c1c(F)cccc1B1OC(C)(C)C(C)(C)O1.CC(C)(C)c1c(F)cccc1C(F)F.CC(C)(C)c1c(F)cccc1OCP(C)(=O)O.CC(C)(C)c1c(F)cccc1OP(=O)(O)O.CC(C)(C)c1c(O)ccc(F)c1F.CC(C)(C)c1c(O)cccc1F.CC(C)(C)c1cccc(O)c1.CC(C)(C)c1ccccc1C(F)(F)F.CC(C)(C)c1ccccc1F.CC(C)(C)c1ccccc1O.CC(C)c1ccccc1C(C)(C)C.COc1ccccc1C(C)(C)C.Cc1cccc(O)c1C(C)(C)C.Cn1c(COc2cccc(F)c2C(C)(C)C)cnc1[N+](=O)[O-].Cn1cncc1COc1cccc(F)c1C(C)(C)C
• InChI: InChI=1S/C16H24BFO2.C15H18FN3O3.C15H19FN2O.C13H20.C12H18FO3P.2C11H13F3.2C11H16O.C10H12F2O.C10H14FO4P.C10H13FO.C10H13F.2C10H14O/c1-14(2,3)13-11(9-8-10-12(13)18)17-19-15(4,5)16(6,7)20-17;1-15(2,3)13-11(16)6-5-7-12(13)22-9-10-8-17-14(18(10)4)19(20)21;1-15(2,3)14-12(16)6-5-7-13(14)19-9-11-8-17-10-18(11)4;1-10(2)11-8-6-7-9-12(11)13(3,4)5;1-12(2,3)11-9(13)6-5-7-10(11)16-8-17(4,14)15;1-11(2,3)9-7(10(13)14)5-4-6-8(9)12;1-10(2,3)8-6-4-5-7-9(8)11(12,13)14;1-11(2,3)9-7-5-6-8-10(9)12-4;1-8-6-5-7-9(12)10(8)11(2,3)4;1-10(2,3)8-7(13)5-4-6(11)9(8)12;1-10(2,3)9-7(11)5-4-6-8(9)15-16(12,13)14;1-10(2,3)9-7(11)5-4-6-8(9)12;1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11/h8-10H,1-7H3;5-8H,9H2,1-4H3;5-8,10H,9H2,1-4H3;6-10H,1-5H3;5-7H,8H2,1-4H3,(H,14,15);4-6,10H,1-3H3;4-7H,1-3H3;5-8H,1-4H3;5-7,12H,1-4H3;4-5,13H,1-3H3;4-6H,1-3H3,(H2,12,13,14);4-6,12H,1-3H3;4-7H,1-3H3;2*4-7,11H,1-3H3
• InChIKey: HJYHEHZYBVISFQ-UHFFFAOYSA-N
• XLogP: 48.62
• TPSA: 339.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3072.57
LogP ≤ 5	48.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(difluoromethyl)-3-fluorobenzene;2-tert-butyl-3,4-difluorophenol;1-tert-butyl-2-fluorobenzene;2-tert-butyl-3-fluorophenol;5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methylimidazole;5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methyl-2-nitroimidazole;(2-tert-butyl-3-fluorophenoxy)methyl-methylphosphinic acid;(2-tert-butyl-3-fluorophenyl) dihydrogen phosphate;2-(2-tert-butyl-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-tert-butyl-2-methoxybenzene;2-tert-butyl-3-methylphenol;2-tert-butylphenol;3-tert-butylphenol;1-tert-butyl-2-propan-2-ylbenzene;1-tert-butyl-2-(trifluoromethyl)benzene?

The IUPAC name of 2-tert-butyl-1-(difluoromethyl)-3-fluorobenzene;2-tert-butyl-3,4-difluorophenol;1-tert-butyl-2-fluorobenzene;2-tert-butyl-3-fluorophenol;5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methylimidazole;5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methyl-2-nitroimidazole;(2-tert-butyl-3-fluorophenoxy)methyl-methylphosphinic acid;(2-tert-butyl-3-fluorophenyl) dihydrogen phosphate;2-(2-tert-butyl-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-tert-butyl-2-methoxybenzene;2-tert-butyl-3-methylphenol;2-tert-butylphenol;3-tert-butylphenol;1-tert-butyl-2-propan-2-ylbenzene;1-tert-butyl-2-(trifluoromethyl)benzene (CID 158501479) is 2-tert-butyl-1-(difluoromethyl)-3-fluorobenzene;2-tert-butyl-3,4-difluorophenol;1-tert-butyl-2-fluorobenzene;2-tert-butyl-3-fluorophenol;5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methylimidazole;5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methyl-2-nitroimidazole;(2-tert-butyl-3-fluorophenoxy)methyl-methylphosphinic acid;(2-tert-butyl-3-fluorophenyl) dihydrogen phosphate;2-(2-tert-butyl-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-tert-butyl-2-methoxybenzene;2-tert-butyl-3-methylphenol;2-tert-butylphenol;3-tert-butylphenol;1-tert-butyl-2-propan-2-ylbenzene;1-tert-butyl-2-(trifluoromethyl)benzene.

What is the SMILES notation for 2-tert-butyl-1-(difluoromethyl)-3-fluorobenzene;2-tert-butyl-3,4-difluorophenol;1-tert-butyl-2-fluorobenzene;2-tert-butyl-3-fluorophenol;5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methylimidazole;5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methyl-2-nitroimidazole;(2-tert-butyl-3-fluorophenoxy)methyl-methylphosphinic acid;(2-tert-butyl-3-fluorophenyl) dihydrogen phosphate;2-(2-tert-butyl-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-tert-butyl-2-methoxybenzene;2-tert-butyl-3-methylphenol;2-tert-butylphenol;3-tert-butylphenol;1-tert-butyl-2-propan-2-ylbenzene;1-tert-butyl-2-(trifluoromethyl)benzene?

The canonical SMILES for 2-tert-butyl-1-(difluoromethyl)-3-fluorobenzene;2-tert-butyl-3,4-difluorophenol;1-tert-butyl-2-fluorobenzene;2-tert-butyl-3-fluorophenol;5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methylimidazole;5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methyl-2-nitroimidazole;(2-tert-butyl-3-fluorophenoxy)methyl-methylphosphinic acid;(2-tert-butyl-3-fluorophenyl) dihydrogen phosphate;2-(2-tert-butyl-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-tert-butyl-2-methoxybenzene;2-tert-butyl-3-methylphenol;2-tert-butylphenol;3-tert-butylphenol;1-tert-butyl-2-propan-2-ylbenzene;1-tert-butyl-2-(trifluoromethyl)benzene is CC(C)(C)c1c(F)cccc1B1OC(C)(C)C(C)(C)O1.CC(C)(C)c1c(F)cccc1C(F)F.CC(C)(C)c1c(F)cccc1OCP(C)(=O)O.CC(C)(C)c1c(F)cccc1OP(=O)(O)O.CC(C)(C)c1c(O)ccc(F)c1F.CC(C)(C)c1c(O)cccc1F.CC(C)(C)c1cccc(O)c1.CC(C)(C)c1ccccc1C(F)(F)F.CC(C)(C)c1ccccc1F.CC(C)(C)c1ccccc1O.CC(C)c1ccccc1C(C)(C)C.COc1ccccc1C(C)(C)C.Cc1cccc(O)c1C(C)(C)C.Cn1c(COc2cccc(F)c2C(C)(C)C)cnc1[N+](=O)[O-].Cn1cncc1COc1cccc(F)c1C(C)(C)C.

What is the InChIKey of 2-tert-butyl-1-(difluoromethyl)-3-fluorobenzene;2-tert-butyl-3,4-difluorophenol;1-tert-butyl-2-fluorobenzene;2-tert-butyl-3-fluorophenol;5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methylimidazole;5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methyl-2-nitroimidazole;(2-tert-butyl-3-fluorophenoxy)methyl-methylphosphinic acid;(2-tert-butyl-3-fluorophenyl) dihydrogen phosphate;2-(2-tert-butyl-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-tert-butyl-2-methoxybenzene;2-tert-butyl-3-methylphenol;2-tert-butylphenol;3-tert-butylphenol;1-tert-butyl-2-propan-2-ylbenzene;1-tert-butyl-2-(trifluoromethyl)benzene?

The InChIKey is HJYHEHZYBVISFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BFO2.C15H18FN3O3.C15H19FN2O.C13H20.C12H18FO3P.2C11H13F3.2C11H16O.C10H12F2O.C10H14FO4P.C10H13FO.C10H13F.2C10H14O/c1-14(2,3)13-11(9-8-10-12(13)18)17-19-15(4,5)16(6,7)20-17;1-15(2,3)13-11(16)6-5-7-12(13)22-9-10-8-17-14(18(10)4)19(20)21;1-15(2,3)14-12(16)6-5-7-13(14)19-9-11-8-17-10-18(11)4;1-10(2)11-8-6-7-9-12(11)13(3,4)5;1-12(2,3)11-9(13)6-5-7-10(11)16-8-17(4,14)15;1-11(2,3)9-7(10(13)14)5-4-6-8(9)12;1-10(2,3)8-6-4-5-7-9(8)11(12,13)14;1-11(2,3)9-7-5-6-8-10(9)12-4;1-8-6-5-7-9(12)10(8)11(2,3)4;1-10(2,3)8-7(13)5-4-6(11)9(8)12;1-10(2,3)9-7(11)5-4-6-8(9)15-16(12,13)14;1-10(2,3)9-7(11)5-4-6-8(9)12;1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)8-5-4-6-9(11)7-8;1-10(2,3)8-6-4-5-7-9(8)11/h8-10H,1-7H3;5-8H,9H2,1-4H3;5-8,10H,9H2,1-4H3;6-10H,1-5H3;5-7H,8H2,1-4H3,(H,14,15);4-6,10H,1-3H3;4-7H,1-3H3;5-8H,1-4H3;5-7,12H,1-4H3;4-5,13H,1-3H3;4-6H,1-3H3,(H2,12,13,14);4-6,12H,1-3H3;4-7H,1-3H3;2*4-7,11H,1-3H3.

What are the key properties of 2-tert-butyl-1-(difluoromethyl)-3-fluorobenzene;2-tert-butyl-3,4-difluorophenol;1-tert-butyl-2-fluorobenzene;2-tert-butyl-3-fluorophenol;5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methylimidazole;5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methyl-2-nitroimidazole;(2-tert-butyl-3-fluorophenoxy)methyl-methylphosphinic acid;(2-tert-butyl-3-fluorophenyl) dihydrogen phosphate;2-(2-tert-butyl-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-tert-butyl-2-methoxybenzene;2-tert-butyl-3-methylphenol;2-tert-butylphenol;3-tert-butylphenol;1-tert-butyl-2-propan-2-ylbenzene;1-tert-butyl-2-(trifluoromethyl)benzene?

2-tert-butyl-1-(difluoromethyl)-3-fluorobenzene;2-tert-butyl-3,4-difluorophenol;1-tert-butyl-2-fluorobenzene;2-tert-butyl-3-fluorophenol;5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methylimidazole;5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methyl-2-nitroimidazole;(2-tert-butyl-3-fluorophenoxy)methyl-methylphosphinic acid;(2-tert-butyl-3-fluorophenyl) dihydrogen phosphate;2-(2-tert-butyl-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-tert-butyl-2-methoxybenzene;2-tert-butyl-3-methylphenol;2-tert-butylphenol;3-tert-butylphenol;1-tert-butyl-2-propan-2-ylbenzene;1-tert-butyl-2-(trifluoromethyl)benzene has a molecular weight of 3072.57 g/mol, XLogP of 48.62, 16 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-1-(difluoromethyl)-3-fluorobenzene;2-tert-butyl-3,4-difluorophenol;1-tert-butyl-2-fluorobenzene;2-tert-butyl-3-fluorophenol;5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methylimidazole;5-[(2-tert-butyl-3-fluorophenoxy)methyl]-1-methyl-2-nitroimidazole;(2-tert-butyl-3-fluorophenoxy)methyl-methylphosphinic acid;(2-tert-butyl-3-fluorophenyl) dihydrogen phosphate;2-(2-tert-butyl-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;1-tert-butyl-2-methoxybenzene;2-tert-butyl-3-methylphenol;2-tert-butylphenol;3-tert-butylphenol;1-tert-butyl-2-propan-2-ylbenzene;1-tert-butyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 158501479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).