2-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;2-tert-butyl-3-chloropyridine;1-tert-butyl-2-fluorobenzene;4-tert-butyl-3-fluoro-1-oxidopyridin-1-ium;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;2-tert-butylpyridine;3-tert-butylpyridine;5-tert-butyl-1,3-thiazole

C101H144Cl2F2N8O3S — CID 160919866

About 2-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;2-tert-butyl-3-chloropyridine;1-tert-butyl-2-fluorobenzene;4-tert-butyl-3-fluoro-1-oxidopyridin-1-ium;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;2-tert-butylpyridine;3-tert-butylpyridine;5-tert-butyl-1,3-thiazole

2-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;2-tert-butyl-3-chloropyridine;1-tert-butyl-2-fluorobenzene;4-tert-butyl-3-fluoro-1-oxidopyridin-1-ium;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;2-tert-butylpyridine;3-tert-butylpyridine;5-tert-butyl-1,3-thiazole (PubChem CID 160919866) has the molecular formula C101H144Cl2F2N8O3S and a molecular weight of 1659.28 g/mol. Its IUPAC name is 2-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;2-tert-butyl-3-chloropyridine;1-tert-butyl-2-fluorobenzene;4-tert-butyl-3-fluoro-1-oxidopyridin-1-ium;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;2-tert-butylpyridine;3-tert-butylpyridine;5-tert-butyl-1,3-thiazole.

Molecular Properties

• Compound Name: 2-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;2-tert-butyl-3-chloropyridine;1-tert-butyl-2-fluorobenzene;4-tert-butyl-3-fluoro-1-oxidopyridin-1-ium;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;2-tert-butylpyridine;3-tert-butylpyridine;5-tert-butyl-1,3-thiazole
• PubChem CID: 160919866
• Molecular Formula: C101H144Cl2F2N8O3S
• Molecular Weight: 1659.28 g/mol
• Exact Mass: 1657.04
• IUPAC Name: 2-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;2-tert-butyl-3-chloropyridine;1-tert-butyl-2-fluorobenzene;4-tert-butyl-3-fluoro-1-oxidopyridin-1-ium;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;2-tert-butylpyridine;3-tert-butylpyridine;5-tert-butyl-1,3-thiazole
• SMILES: CC(C)(C)c1cc[n+]([O-])cc1F.CC(C)(C)c1ccc(CO)o1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1Cl.CC(C)(C)c1ccccc1F.CC(C)(C)c1ccccc1N.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cncs1.CC(C)(C)c1ncccc1Cl.Cc1nccc(C(C)(C)C)n1
• InChI: InChI=1S/C10H13Cl.C10H13F.C10H15N.C10H14.C9H12ClN.C9H12FNO.C9H14N2.2C9H13N.C9H14O2.C7H11NS/c3*1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-7(10)5-4-6-11-8;1-9(2,3)7-4-5-11(12)6-8(7)10;1-7-10-6-5-8(11-7)9(2,3)4;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-9(2,3)8-5-4-7(6-10)11-8;1-7(2,3)6-4-8-5-9-6/h2*4-7H,1-3H3;4-7H,11H2,1-3H3;4-8H,1-3H3;4-6H,1-3H3;4-6H,1-3H3;5-6H,1-4H3;2*4-7H,1-3H3;4-5,10H,6H2,1-3H3;4-5H,1-3H3
• InChIKey: SRWPKKFLSUZLOG-UHFFFAOYSA-N
• XLogP: 28.45
• TPSA: 163.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 1
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1659.28
LogP ≤ 5	28.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;2-tert-butyl-3-chloropyridine;1-tert-butyl-2-fluorobenzene;4-tert-butyl-3-fluoro-1-oxidopyridin-1-ium;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;2-tert-butylpyridine;3-tert-butylpyridine;5-tert-butyl-1,3-thiazole?

The IUPAC name of 2-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;2-tert-butyl-3-chloropyridine;1-tert-butyl-2-fluorobenzene;4-tert-butyl-3-fluoro-1-oxidopyridin-1-ium;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;2-tert-butylpyridine;3-tert-butylpyridine;5-tert-butyl-1,3-thiazole (CID 160919866) is 2-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;2-tert-butyl-3-chloropyridine;1-tert-butyl-2-fluorobenzene;4-tert-butyl-3-fluoro-1-oxidopyridin-1-ium;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;2-tert-butylpyridine;3-tert-butylpyridine;5-tert-butyl-1,3-thiazole.

What is the SMILES notation for 2-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;2-tert-butyl-3-chloropyridine;1-tert-butyl-2-fluorobenzene;4-tert-butyl-3-fluoro-1-oxidopyridin-1-ium;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;2-tert-butylpyridine;3-tert-butylpyridine;5-tert-butyl-1,3-thiazole?

The canonical SMILES for 2-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;2-tert-butyl-3-chloropyridine;1-tert-butyl-2-fluorobenzene;4-tert-butyl-3-fluoro-1-oxidopyridin-1-ium;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;2-tert-butylpyridine;3-tert-butylpyridine;5-tert-butyl-1,3-thiazole is CC(C)(C)c1cc[n+]([O-])cc1F.CC(C)(C)c1ccc(CO)o1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1Cl.CC(C)(C)c1ccccc1F.CC(C)(C)c1ccccc1N.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1cncs1.CC(C)(C)c1ncccc1Cl.Cc1nccc(C(C)(C)C)n1.

What is the InChIKey of 2-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;2-tert-butyl-3-chloropyridine;1-tert-butyl-2-fluorobenzene;4-tert-butyl-3-fluoro-1-oxidopyridin-1-ium;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;2-tert-butylpyridine;3-tert-butylpyridine;5-tert-butyl-1,3-thiazole?

The InChIKey is SRWPKKFLSUZLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl.C10H13F.C10H15N.C10H14.C9H12ClN.C9H12FNO.C9H14N2.2C9H13N.C9H14O2.C7H11NS/c3*1-10(2,3)8-6-4-5-7-9(8)11;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-7(10)5-4-6-11-8;1-9(2,3)7-4-5-11(12)6-8(7)10;1-7-10-6-5-8(11-7)9(2,3)4;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-9(2,3)8-5-4-7(6-10)11-8;1-7(2,3)6-4-8-5-9-6/h2*4-7H,1-3H3;4-7H,11H2,1-3H3;4-8H,1-3H3;4-6H,1-3H3;4-6H,1-3H3;5-6H,1-4H3;2*4-7H,1-3H3;4-5,10H,6H2,1-3H3;4-5H,1-3H3.

What are the key properties of 2-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;2-tert-butyl-3-chloropyridine;1-tert-butyl-2-fluorobenzene;4-tert-butyl-3-fluoro-1-oxidopyridin-1-ium;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;2-tert-butylpyridine;3-tert-butylpyridine;5-tert-butyl-1,3-thiazole?

2-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;2-tert-butyl-3-chloropyridine;1-tert-butyl-2-fluorobenzene;4-tert-butyl-3-fluoro-1-oxidopyridin-1-ium;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;2-tert-butylpyridine;3-tert-butylpyridine;5-tert-butyl-1,3-thiazole has a molecular weight of 1659.28 g/mol, XLogP of 28.45, 1 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butylaniline;tert-butylbenzene;1-tert-butyl-2-chlorobenzene;2-tert-butyl-3-chloropyridine;1-tert-butyl-2-fluorobenzene;4-tert-butyl-3-fluoro-1-oxidopyridin-1-ium;(5-tert-butylfuran-2-yl)methanol;4-tert-butyl-2-methylpyrimidine;2-tert-butylpyridine;3-tert-butylpyridine;5-tert-butyl-1,3-thiazole is sourced from PubChem (CID 160919866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).