2-chloropropane;cumene;N,4-di(propan-2-yl)-1,3-thiazol-2-amine;2,4-di(propan-2-yl)-1,3-thiazole;2-fluoropropane;2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-5-propan-2-ylpyrazole;2-propan-2-yloxyethylcyclohexane;2-propan-2-ylpyridine

C66H113ClFN7O2S2 — CID 161101473

About 2-chloropropane;cumene;N,4-di(propan-2-yl)-1,3-thiazol-2-amine;2,4-di(propan-2-yl)-1,3-thiazole;2-fluoropropane;2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-5-propan-2-ylpyrazole;2-propan-2-yloxyethylcyclohexane;2-propan-2-ylpyridine

2-chloropropane;cumene;N,4-di(propan-2-yl)-1,3-thiazol-2-amine;2,4-di(propan-2-yl)-1,3-thiazole;2-fluoropropane;2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-5-propan-2-ylpyrazole;2-propan-2-yloxyethylcyclohexane;2-propan-2-ylpyridine (PubChem CID 161101473) has the molecular formula C66H113ClFN7O2S2 and a molecular weight of 1155.26 g/mol. Its IUPAC name is 2-chloropropane;cumene;N,4-di(propan-2-yl)-1,3-thiazol-2-amine;2,4-di(propan-2-yl)-1,3-thiazole;2-fluoropropane;2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-5-propan-2-ylpyrazole;2-propan-2-yloxyethylcyclohexane;2-propan-2-ylpyridine.

Molecular Properties

• Compound Name: 2-chloropropane;cumene;N,4-di(propan-2-yl)-1,3-thiazol-2-amine;2,4-di(propan-2-yl)-1,3-thiazole;2-fluoropropane;2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-5-propan-2-ylpyrazole;2-propan-2-yloxyethylcyclohexane;2-propan-2-ylpyridine
• PubChem CID: 161101473
• Molecular Formula: C66H113ClFN7O2S2
• Molecular Weight: 1155.26 g/mol
• Exact Mass: 1153.81
• IUPAC Name: 2-chloropropane;cumene;N,4-di(propan-2-yl)-1,3-thiazol-2-amine;2,4-di(propan-2-yl)-1,3-thiazole;2-fluoropropane;2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-5-propan-2-ylpyrazole;2-propan-2-yloxyethylcyclohexane;2-propan-2-ylpyridine
• SMILES: CC(C)Cl.CC(C)F.CC(C)Nc1nc(C(C)C)cs1.CC(C)OCCC1CCCCC1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1ccnn1C.CC(C)c1csc(C(C)C)n1.Cc1ncc(C(C)C)o1
• InChI: InChI=1S/C11H22O.C9H16N2S.C9H15NS.C9H12.C8H11N.C7H12N2.C7H11NO.C3H7Cl.C3H7F/c1-10(2)12-9-8-11-6-4-3-5-7-11;1-6(2)8-5-12-9(11-8)10-7(3)4;1-6(2)8-5-11-9(10-8)7(3)4;1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-9-8;1-6(2)7-4-5-8-9(7)3;1-5(2)7-4-8-6(3)9-7;2*1-3(2)4/h10-11H,3-9H2,1-2H3;5-7H,1-4H3,(H,10,11);5-7H,1-4H3;3-8H,1-2H3;3-7H,1-2H3;4-6H,1-3H3;4-5H,1-3H3;2*3H,1-2H3
• InChIKey: UIMGDALBSPHSLD-UHFFFAOYSA-N
• XLogP: 21.52
• TPSA: 103.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.26
LogP ≤ 5	21.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloropropane;cumene;N,4-di(propan-2-yl)-1,3-thiazol-2-amine;2,4-di(propan-2-yl)-1,3-thiazole;2-fluoropropane;2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-5-propan-2-ylpyrazole;2-propan-2-yloxyethylcyclohexane;2-propan-2-ylpyridine?

The IUPAC name of 2-chloropropane;cumene;N,4-di(propan-2-yl)-1,3-thiazol-2-amine;2,4-di(propan-2-yl)-1,3-thiazole;2-fluoropropane;2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-5-propan-2-ylpyrazole;2-propan-2-yloxyethylcyclohexane;2-propan-2-ylpyridine (CID 161101473) is 2-chloropropane;cumene;N,4-di(propan-2-yl)-1,3-thiazol-2-amine;2,4-di(propan-2-yl)-1,3-thiazole;2-fluoropropane;2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-5-propan-2-ylpyrazole;2-propan-2-yloxyethylcyclohexane;2-propan-2-ylpyridine.

What is the SMILES notation for 2-chloropropane;cumene;N,4-di(propan-2-yl)-1,3-thiazol-2-amine;2,4-di(propan-2-yl)-1,3-thiazole;2-fluoropropane;2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-5-propan-2-ylpyrazole;2-propan-2-yloxyethylcyclohexane;2-propan-2-ylpyridine?

The canonical SMILES for 2-chloropropane;cumene;N,4-di(propan-2-yl)-1,3-thiazol-2-amine;2,4-di(propan-2-yl)-1,3-thiazole;2-fluoropropane;2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-5-propan-2-ylpyrazole;2-propan-2-yloxyethylcyclohexane;2-propan-2-ylpyridine is CC(C)Cl.CC(C)F.CC(C)Nc1nc(C(C)C)cs1.CC(C)OCCC1CCCCC1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1ccnn1C.CC(C)c1csc(C(C)C)n1.Cc1ncc(C(C)C)o1.

What is the InChIKey of 2-chloropropane;cumene;N,4-di(propan-2-yl)-1,3-thiazol-2-amine;2,4-di(propan-2-yl)-1,3-thiazole;2-fluoropropane;2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-5-propan-2-ylpyrazole;2-propan-2-yloxyethylcyclohexane;2-propan-2-ylpyridine?

The InChIKey is UIMGDALBSPHSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O.C9H16N2S.C9H15NS.C9H12.C8H11N.C7H12N2.C7H11NO.C3H7Cl.C3H7F/c1-10(2)12-9-8-11-6-4-3-5-7-11;1-6(2)8-5-12-9(11-8)10-7(3)4;1-6(2)8-5-11-9(10-8)7(3)4;1-8(2)9-6-4-3-5-7-9;1-7(2)8-5-3-4-6-9-8;1-6(2)7-4-5-8-9(7)3;1-5(2)7-4-8-6(3)9-7;2*1-3(2)4/h10-11H,3-9H2,1-2H3;5-7H,1-4H3,(H,10,11);5-7H,1-4H3;3-8H,1-2H3;3-7H,1-2H3;4-6H,1-3H3;4-5H,1-3H3;2*3H,1-2H3.

What are the key properties of 2-chloropropane;cumene;N,4-di(propan-2-yl)-1,3-thiazol-2-amine;2,4-di(propan-2-yl)-1,3-thiazole;2-fluoropropane;2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-5-propan-2-ylpyrazole;2-propan-2-yloxyethylcyclohexane;2-propan-2-ylpyridine?

2-chloropropane;cumene;N,4-di(propan-2-yl)-1,3-thiazol-2-amine;2,4-di(propan-2-yl)-1,3-thiazole;2-fluoropropane;2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-5-propan-2-ylpyrazole;2-propan-2-yloxyethylcyclohexane;2-propan-2-ylpyridine has a molecular weight of 1155.26 g/mol, XLogP of 21.52, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloropropane;cumene;N,4-di(propan-2-yl)-1,3-thiazol-2-amine;2,4-di(propan-2-yl)-1,3-thiazole;2-fluoropropane;2-methyl-5-propan-2-yl-1,3-oxazole;1-methyl-5-propan-2-ylpyrazole;2-propan-2-yloxyethylcyclohexane;2-propan-2-ylpyridine is sourced from PubChem (CID 161101473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).