1-tert-butyl-4-fluorobenzene;3-tert-butylphenol;2-fluoro-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylaniline;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-ylfuran;2-propan-2-ylthiophene;3-propan-2-ylthiophene

C83H118F2N6O2S2 — CID 158142095

About 1-tert-butyl-4-fluorobenzene;3-tert-butylphenol;2-fluoro-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylaniline;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-ylfuran;2-propan-2-ylthiophene;3-propan-2-ylthiophene

1-tert-butyl-4-fluorobenzene;3-tert-butylphenol;2-fluoro-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylaniline;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-ylfuran;2-propan-2-ylthiophene;3-propan-2-ylthiophene (PubChem CID 158142095) has the molecular formula C83H118F2N6O2S2 and a molecular weight of 1334.03 g/mol. Its IUPAC name is 1-tert-butyl-4-fluorobenzene;3-tert-butylphenol;2-fluoro-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylaniline;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-ylfuran;2-propan-2-ylthiophene;3-propan-2-ylthiophene.

Molecular Properties

• Compound Name: 1-tert-butyl-4-fluorobenzene;3-tert-butylphenol;2-fluoro-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylaniline;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-ylfuran;2-propan-2-ylthiophene;3-propan-2-ylthiophene
• PubChem CID: 158142095
• Molecular Formula: C83H118F2N6O2S2
• Molecular Weight: 1334.03 g/mol
• Exact Mass: 1332.87
• IUPAC Name: 1-tert-butyl-4-fluorobenzene;3-tert-butylphenol;2-fluoro-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylaniline;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-ylfuran;2-propan-2-ylthiophene;3-propan-2-ylthiophene
• SMILES: CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1cccc(O)c1.CC(C)c1ccc(N)cc1.CC(C)c1cccc(N)c1.CC(C)c1ccccc1N.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1ccnc(F)c1.CC(C)c1ccsc1.CC(C)c1cnn(C)c1
• InChI: InChI=1S/C10H13F.C10H14O.3C9H13N.C8H10FN.C7H12N2.C7H10O.2C7H10S/c1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-5-3-4-6-9(8)10;1-6(2)7-3-4-10-8(9)5-7;1-6(2)7-4-8-9(3)5-7;1-6(2)7-4-3-5-8-7;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7/h4-7H,1-3H3;4-7,11H,1-3H3;3*3-7H,10H2,1-2H3;3-6H,1-2H3;4-6H,1-3H3;3*3-6H,1-2H3
• InChIKey: FUBJWDXHXOLRBW-UHFFFAOYSA-N
• XLogP: 25.02
• TPSA: 142.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1334.03
LogP ≤ 5	25.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-fluorobenzene;3-tert-butylphenol;2-fluoro-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylaniline;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-ylfuran;2-propan-2-ylthiophene;3-propan-2-ylthiophene?

The IUPAC name of 1-tert-butyl-4-fluorobenzene;3-tert-butylphenol;2-fluoro-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylaniline;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-ylfuran;2-propan-2-ylthiophene;3-propan-2-ylthiophene (CID 158142095) is 1-tert-butyl-4-fluorobenzene;3-tert-butylphenol;2-fluoro-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylaniline;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-ylfuran;2-propan-2-ylthiophene;3-propan-2-ylthiophene.

What is the SMILES notation for 1-tert-butyl-4-fluorobenzene;3-tert-butylphenol;2-fluoro-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylaniline;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-ylfuran;2-propan-2-ylthiophene;3-propan-2-ylthiophene?

The canonical SMILES for 1-tert-butyl-4-fluorobenzene;3-tert-butylphenol;2-fluoro-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylaniline;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-ylfuran;2-propan-2-ylthiophene;3-propan-2-ylthiophene is CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1cccc(O)c1.CC(C)c1ccc(N)cc1.CC(C)c1cccc(N)c1.CC(C)c1ccccc1N.CC(C)c1ccco1.CC(C)c1cccs1.CC(C)c1ccnc(F)c1.CC(C)c1ccsc1.CC(C)c1cnn(C)c1.

What is the InChIKey of 1-tert-butyl-4-fluorobenzene;3-tert-butylphenol;2-fluoro-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylaniline;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-ylfuran;2-propan-2-ylthiophene;3-propan-2-ylthiophene?

The InChIKey is FUBJWDXHXOLRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F.C10H14O.3C9H13N.C8H10FN.C7H12N2.C7H10O.2C7H10S/c1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-5-4-6-9(11)7-8;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-5-3-4-6-9(8)10;1-6(2)7-3-4-10-8(9)5-7;1-6(2)7-4-8-9(3)5-7;1-6(2)7-4-3-5-8-7;1-6(2)7-3-4-8-5-7;1-6(2)7-4-3-5-8-7/h4-7H,1-3H3;4-7,11H,1-3H3;3*3-7H,10H2,1-2H3;3-6H,1-2H3;4-6H,1-3H3;3*3-6H,1-2H3.

What are the key properties of 1-tert-butyl-4-fluorobenzene;3-tert-butylphenol;2-fluoro-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylaniline;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-ylfuran;2-propan-2-ylthiophene;3-propan-2-ylthiophene?

1-tert-butyl-4-fluorobenzene;3-tert-butylphenol;2-fluoro-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylaniline;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-ylfuran;2-propan-2-ylthiophene;3-propan-2-ylthiophene has a molecular weight of 1334.03 g/mol, XLogP of 25.02, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-4-fluorobenzene;3-tert-butylphenol;2-fluoro-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylpyrazole;2-propan-2-ylaniline;3-propan-2-ylaniline;4-propan-2-ylaniline;2-propan-2-ylfuran;2-propan-2-ylthiophene;3-propan-2-ylthiophene is sourced from PubChem (CID 158142095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).