2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;2-methyl-5-propan-2-yltetrazole;1-methyl-3-propan-2-yl-1,2,4-triazole;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;bis(4-propan-2-ylpyrimidine);5-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;1,2,3-trifluoro-5-propan-2-ylbenzene

C141H194Cl4F4N26S2 — CID 157443238

About 2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;2-methyl-5-propan-2-yltetrazole;1-methyl-3-propan-2-yl-1,2,4-triazole;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;bis(4-propan-2-ylpyrimidine);5-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;1,2,3-trifluoro-5-propan-2-ylbenzene

2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;2-methyl-5-propan-2-yltetrazole;1-methyl-3-propan-2-yl-1,2,4-triazole;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;bis(4-propan-2-ylpyrimidine);5-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;1,2,3-trifluoro-5-propan-2-ylbenzene (PubChem CID 157443238) has the molecular formula C141H194Cl4F4N26S2 and a molecular weight of 2535.22 g/mol. Its IUPAC name is 2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;2-methyl-5-propan-2-yltetrazole;1-methyl-3-propan-2-yl-1,2,4-triazole;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;bis(4-propan-2-ylpyrimidine);5-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;1,2,3-trifluoro-5-propan-2-ylbenzene.

Molecular Properties

• Compound Name: 2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;2-methyl-5-propan-2-yltetrazole;1-methyl-3-propan-2-yl-1,2,4-triazole;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;bis(4-propan-2-ylpyrimidine);5-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;1,2,3-trifluoro-5-propan-2-ylbenzene
• PubChem CID: 157443238
• Molecular Formula: C141H194Cl4F4N26S2
• Molecular Weight: 2535.22 g/mol
• Exact Mass: 2531.41
• IUPAC Name: 2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;2-methyl-5-propan-2-yltetrazole;1-methyl-3-propan-2-yl-1,2,4-triazole;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;bis(4-propan-2-ylpyrimidine);5-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;1,2,3-trifluoro-5-propan-2-ylbenzene
• SMILES: CC(C)c1cc(F)c(F)c(F)c1.CC(C)c1ccc(Cl)cc1.CC(C)c1ccc(F)c(Cl)c1.CC(C)c1cccc(Cl)c1.CC(C)c1ccccc1Cl.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1cccnn1.CC(C)c1ccncc1.CC(C)c1ccncn1.CC(C)c1ccncn1.CC(C)c1ccnnc1.CC(C)c1cnccn1.CC(C)c1cncnc1.CC(C)c1cscn1.CC(C)c1ncccn1.CC(C)c1nccs1.CC(C)c1ncn(C)n1.CC(C)c1nnn(C)n1
• InChI: InChI=1S/C9H10ClF.3C9H11Cl.C9H9F3.3C8H11N.7C7H10N2.C6H11N3.2C6H9NS.C5H10N4/c1-6(2)7-3-4-9(11)8(10)5-7;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;1-5(2)6-3-7(10)9(12)8(11)4-6;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)7-3-8-5-9-4-7;1-6(2)7-5-8-3-4-9-7;2*1-6(2)7-3-4-8-5-9-7;1-6(2)7-3-4-8-9-5-7;1-6(2)7-8-4-3-5-9-7;1-6(2)7-4-3-5-8-9-7;1-5(2)6-7-4-9(3)8-6;1-5(2)6-3-8-4-7-6;1-5(2)6-7-3-4-8-6;1-4(2)5-6-8-9(3)7-5/h3-6H,1-2H3;3*3-7H,1-2H3;3-5H,1-2H3;3*3-7H,1-2H3;7*3-6H,1-2H3;4-5H,1-3H3;2*3-5H,1-2H3;4H,1-3H3
• InChIKey: BRXQKMIETRJNQT-UHFFFAOYSA-N
• XLogP: 40.84
• TPSA: 319.22 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2535.22
LogP ≤ 5	40.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;2-methyl-5-propan-2-yltetrazole;1-methyl-3-propan-2-yl-1,2,4-triazole;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;bis(4-propan-2-ylpyrimidine);5-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;1,2,3-trifluoro-5-propan-2-ylbenzene?

The IUPAC name of 2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;2-methyl-5-propan-2-yltetrazole;1-methyl-3-propan-2-yl-1,2,4-triazole;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;bis(4-propan-2-ylpyrimidine);5-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;1,2,3-trifluoro-5-propan-2-ylbenzene (CID 157443238) is 2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;2-methyl-5-propan-2-yltetrazole;1-methyl-3-propan-2-yl-1,2,4-triazole;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;bis(4-propan-2-ylpyrimidine);5-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;1,2,3-trifluoro-5-propan-2-ylbenzene.

What is the SMILES notation for 2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;2-methyl-5-propan-2-yltetrazole;1-methyl-3-propan-2-yl-1,2,4-triazole;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;bis(4-propan-2-ylpyrimidine);5-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;1,2,3-trifluoro-5-propan-2-ylbenzene?

The canonical SMILES for 2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;2-methyl-5-propan-2-yltetrazole;1-methyl-3-propan-2-yl-1,2,4-triazole;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;bis(4-propan-2-ylpyrimidine);5-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;1,2,3-trifluoro-5-propan-2-ylbenzene is CC(C)c1cc(F)c(F)c(F)c1.CC(C)c1ccc(Cl)cc1.CC(C)c1ccc(F)c(Cl)c1.CC(C)c1cccc(Cl)c1.CC(C)c1ccccc1Cl.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1cccnn1.CC(C)c1ccncc1.CC(C)c1ccncn1.CC(C)c1ccncn1.CC(C)c1ccnnc1.CC(C)c1cnccn1.CC(C)c1cncnc1.CC(C)c1cscn1.CC(C)c1ncccn1.CC(C)c1nccs1.CC(C)c1ncn(C)n1.CC(C)c1nnn(C)n1.

What is the InChIKey of 2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;2-methyl-5-propan-2-yltetrazole;1-methyl-3-propan-2-yl-1,2,4-triazole;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;bis(4-propan-2-ylpyrimidine);5-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;1,2,3-trifluoro-5-propan-2-ylbenzene?

The InChIKey is BRXQKMIETRJNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF.3C9H11Cl.C9H9F3.3C8H11N.7C7H10N2.C6H11N3.2C6H9NS.C5H10N4/c1-6(2)7-3-4-9(11)8(10)5-7;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;1-5(2)6-3-7(10)9(12)8(11)4-6;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)7-3-8-5-9-4-7;1-6(2)7-5-8-3-4-9-7;2*1-6(2)7-3-4-8-5-9-7;1-6(2)7-3-4-8-9-5-7;1-6(2)7-8-4-3-5-9-7;1-6(2)7-4-3-5-8-9-7;1-5(2)6-7-4-9(3)8-6;1-5(2)6-3-8-4-7-6;1-5(2)6-7-3-4-8-6;1-4(2)5-6-8-9(3)7-5/h3-6H,1-2H3;3*3-7H,1-2H3;3-5H,1-2H3;3*3-7H,1-2H3;7*3-6H,1-2H3;4-5H,1-3H3;2*3-5H,1-2H3;4H,1-3H3.

What are the key properties of 2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;2-methyl-5-propan-2-yltetrazole;1-methyl-3-propan-2-yl-1,2,4-triazole;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;bis(4-propan-2-ylpyrimidine);5-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;1,2,3-trifluoro-5-propan-2-ylbenzene?

2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;2-methyl-5-propan-2-yltetrazole;1-methyl-3-propan-2-yl-1,2,4-triazole;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;bis(4-propan-2-ylpyrimidine);5-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;1,2,3-trifluoro-5-propan-2-ylbenzene has a molecular weight of 2535.22 g/mol, XLogP of 40.84, 19 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-fluoro-4-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;1-chloro-4-propan-2-ylbenzene;2-methyl-5-propan-2-yltetrazole;1-methyl-3-propan-2-yl-1,2,4-triazole;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;bis(4-propan-2-ylpyrimidine);5-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;1,2,3-trifluoro-5-propan-2-ylbenzene is sourced from PubChem (CID 157443238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).