1-chloro-2-propan-2-ylbenzene;1-cyclopropyl-3-propan-2-ylbenzene;1,2-dichloro-3-propan-2-ylbenzene;1-fluoro-3-methyl-2-propan-2-ylbenzene;4-isocyano-1-methyl-2-propan-2-ylbenzene;1-isocyano-3-propan-2-ylbenzene;methane;4-methyl-3-propan-2-ylbenzamide;1-methyl-3-propan-2-ylbenzene;2-methyl-3-propan-2-ylpyridine;(3-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine

C125H187Cl3FN7O2 — CID 159883613

About 1-chloro-2-propan-2-ylbenzene;1-cyclopropyl-3-propan-2-ylbenzene;1,2-dichloro-3-propan-2-ylbenzene;1-fluoro-3-methyl-2-propan-2-ylbenzene;4-isocyano-1-methyl-2-propan-2-ylbenzene;1-isocyano-3-propan-2-ylbenzene;methane;4-methyl-3-propan-2-ylbenzamide;1-methyl-3-propan-2-ylbenzene;2-methyl-3-propan-2-ylpyridine;(3-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine

1-chloro-2-propan-2-ylbenzene;1-cyclopropyl-3-propan-2-ylbenzene;1,2-dichloro-3-propan-2-ylbenzene;1-fluoro-3-methyl-2-propan-2-ylbenzene;4-isocyano-1-methyl-2-propan-2-ylbenzene;1-isocyano-3-propan-2-ylbenzene;methane;4-methyl-3-propan-2-ylbenzamide;1-methyl-3-propan-2-ylbenzene;2-methyl-3-propan-2-ylpyridine;(3-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine (PubChem CID 159883613) has the molecular formula C125H187Cl3FN7O2 and a molecular weight of 1945.27 g/mol. Its IUPAC name is 1-chloro-2-propan-2-ylbenzene;1-cyclopropyl-3-propan-2-ylbenzene;1,2-dichloro-3-propan-2-ylbenzene;1-fluoro-3-methyl-2-propan-2-ylbenzene;4-isocyano-1-methyl-2-propan-2-ylbenzene;1-isocyano-3-propan-2-ylbenzene;methane;4-methyl-3-propan-2-ylbenzamide;1-methyl-3-propan-2-ylbenzene;2-methyl-3-propan-2-ylpyridine;(3-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine.

Molecular Properties

• Compound Name: 1-chloro-2-propan-2-ylbenzene;1-cyclopropyl-3-propan-2-ylbenzene;1,2-dichloro-3-propan-2-ylbenzene;1-fluoro-3-methyl-2-propan-2-ylbenzene;4-isocyano-1-methyl-2-propan-2-ylbenzene;1-isocyano-3-propan-2-ylbenzene;methane;4-methyl-3-propan-2-ylbenzamide;1-methyl-3-propan-2-ylbenzene;2-methyl-3-propan-2-ylpyridine;(3-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine
• PubChem CID: 159883613
• Molecular Formula: C125H187Cl3FN7O2
• Molecular Weight: 1945.27 g/mol
• Exact Mass: 1942.38
• IUPAC Name: 1-chloro-2-propan-2-ylbenzene;1-cyclopropyl-3-propan-2-ylbenzene;1,2-dichloro-3-propan-2-ylbenzene;1-fluoro-3-methyl-2-propan-2-ylbenzene;4-isocyano-1-methyl-2-propan-2-ylbenzene;1-isocyano-3-propan-2-ylbenzene;methane;4-methyl-3-propan-2-ylbenzamide;1-methyl-3-propan-2-ylbenzene;2-methyl-3-propan-2-ylpyridine;(3-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine
• SMILES: C.C.C.C.C.C.C.C.C.CC(C)c1cccc(C2CC2)c1.CC(C)c1cccc(CO)c1.CC(C)c1cccc(Cl)c1Cl.CC(C)c1ccccc1Cl.CC(C)c1cccnc1.CC(C)c1ncccn1.Cc1ccc(C(N)=O)cc1C(C)C.Cc1cccc(C(C)C)c1.Cc1cccc(F)c1C(C)C.Cc1ncccc1C(C)C.[C-]#[N+]c1ccc(C)c(C(C)C)c1.[C-]#[N+]c1cccc(C(C)C)c1
• InChI: InChI=1S/C12H16.C11H15NO.C11H13N.C10H13F.C10H11N.C10H14O.C10H14.C9H10Cl2.C9H11Cl.C9H13N.C8H11N.C7H10N2.9CH4/c1-9(2)11-4-3-5-12(8-11)10-6-7-10;1-7(2)10-6-9(11(12)13)5-4-8(10)3;1-8(2)11-7-10(12-4)6-5-9(11)3;1-7(2)10-8(3)5-4-6-9(10)11;1-8(2)9-5-4-6-10(7-9)11-3;1-8(2)10-5-3-4-9(6-10)7-11;1-8(2)10-6-4-5-9(3)7-10;1-6(2)7-4-3-5-8(10)9(7)11;1-7(2)8-5-3-4-6-9(8)10;1-7(2)9-5-4-6-10-8(9)3;1-7(2)8-4-3-5-9-6-8;1-6(2)7-8-4-3-5-9-7;;;;;;;;;/h3-5,8-10H,6-7H2,1-2H3;4-7H,1-3H3,(H2,12,13);5-8H,1-3H3;4-7H,1-3H3;4-8H,1-2H3;3-6,8,11H,7H2,1-2H3;4-8H,1-3H3;3-6H,1-2H3;3-7H,1-2H3;4-7H,1-3H3;3-7H,1-2H3;3-6H,1-2H3;9*1H4
• InChIKey: NTVSUJPGWMITGO-UHFFFAOYSA-N
• XLogP: 41.24
• TPSA: 123.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1945.27
LogP ≤ 5	41.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-propan-2-ylbenzene;1-cyclopropyl-3-propan-2-ylbenzene;1,2-dichloro-3-propan-2-ylbenzene;1-fluoro-3-methyl-2-propan-2-ylbenzene;4-isocyano-1-methyl-2-propan-2-ylbenzene;1-isocyano-3-propan-2-ylbenzene;methane;4-methyl-3-propan-2-ylbenzamide;1-methyl-3-propan-2-ylbenzene;2-methyl-3-propan-2-ylpyridine;(3-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine?

The IUPAC name of 1-chloro-2-propan-2-ylbenzene;1-cyclopropyl-3-propan-2-ylbenzene;1,2-dichloro-3-propan-2-ylbenzene;1-fluoro-3-methyl-2-propan-2-ylbenzene;4-isocyano-1-methyl-2-propan-2-ylbenzene;1-isocyano-3-propan-2-ylbenzene;methane;4-methyl-3-propan-2-ylbenzamide;1-methyl-3-propan-2-ylbenzene;2-methyl-3-propan-2-ylpyridine;(3-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine (CID 159883613) is 1-chloro-2-propan-2-ylbenzene;1-cyclopropyl-3-propan-2-ylbenzene;1,2-dichloro-3-propan-2-ylbenzene;1-fluoro-3-methyl-2-propan-2-ylbenzene;4-isocyano-1-methyl-2-propan-2-ylbenzene;1-isocyano-3-propan-2-ylbenzene;methane;4-methyl-3-propan-2-ylbenzamide;1-methyl-3-propan-2-ylbenzene;2-methyl-3-propan-2-ylpyridine;(3-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine.

What is the SMILES notation for 1-chloro-2-propan-2-ylbenzene;1-cyclopropyl-3-propan-2-ylbenzene;1,2-dichloro-3-propan-2-ylbenzene;1-fluoro-3-methyl-2-propan-2-ylbenzene;4-isocyano-1-methyl-2-propan-2-ylbenzene;1-isocyano-3-propan-2-ylbenzene;methane;4-methyl-3-propan-2-ylbenzamide;1-methyl-3-propan-2-ylbenzene;2-methyl-3-propan-2-ylpyridine;(3-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine?

The canonical SMILES for 1-chloro-2-propan-2-ylbenzene;1-cyclopropyl-3-propan-2-ylbenzene;1,2-dichloro-3-propan-2-ylbenzene;1-fluoro-3-methyl-2-propan-2-ylbenzene;4-isocyano-1-methyl-2-propan-2-ylbenzene;1-isocyano-3-propan-2-ylbenzene;methane;4-methyl-3-propan-2-ylbenzamide;1-methyl-3-propan-2-ylbenzene;2-methyl-3-propan-2-ylpyridine;(3-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine is C.C.C.C.C.C.C.C.C.CC(C)c1cccc(C2CC2)c1.CC(C)c1cccc(CO)c1.CC(C)c1cccc(Cl)c1Cl.CC(C)c1ccccc1Cl.CC(C)c1cccnc1.CC(C)c1ncccn1.Cc1ccc(C(N)=O)cc1C(C)C.Cc1cccc(C(C)C)c1.Cc1cccc(F)c1C(C)C.Cc1ncccc1C(C)C.[C-]#[N+]c1ccc(C)c(C(C)C)c1.[C-]#[N+]c1cccc(C(C)C)c1.

What is the InChIKey of 1-chloro-2-propan-2-ylbenzene;1-cyclopropyl-3-propan-2-ylbenzene;1,2-dichloro-3-propan-2-ylbenzene;1-fluoro-3-methyl-2-propan-2-ylbenzene;4-isocyano-1-methyl-2-propan-2-ylbenzene;1-isocyano-3-propan-2-ylbenzene;methane;4-methyl-3-propan-2-ylbenzamide;1-methyl-3-propan-2-ylbenzene;2-methyl-3-propan-2-ylpyridine;(3-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine?

The InChIKey is NTVSUJPGWMITGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16.C11H15NO.C11H13N.C10H13F.C10H11N.C10H14O.C10H14.C9H10Cl2.C9H11Cl.C9H13N.C8H11N.C7H10N2.9CH4/c1-9(2)11-4-3-5-12(8-11)10-6-7-10;1-7(2)10-6-9(11(12)13)5-4-8(10)3;1-8(2)11-7-10(12-4)6-5-9(11)3;1-7(2)10-8(3)5-4-6-9(10)11;1-8(2)9-5-4-6-10(7-9)11-3;1-8(2)10-5-3-4-9(6-10)7-11;1-8(2)10-6-4-5-9(3)7-10;1-6(2)7-4-3-5-8(10)9(7)11;1-7(2)8-5-3-4-6-9(8)10;1-7(2)9-5-4-6-10-8(9)3;1-7(2)8-4-3-5-9-6-8;1-6(2)7-8-4-3-5-9-7;;;;;;;;;/h3-5,8-10H,6-7H2,1-2H3;4-7H,1-3H3,(H2,12,13);5-8H,1-3H3;4-7H,1-3H3;4-8H,1-2H3;3-6,8,11H,7H2,1-2H3;4-8H,1-3H3;3-6H,1-2H3;3-7H,1-2H3;4-7H,1-3H3;3-7H,1-2H3;3-6H,1-2H3;9*1H4.

What are the key properties of 1-chloro-2-propan-2-ylbenzene;1-cyclopropyl-3-propan-2-ylbenzene;1,2-dichloro-3-propan-2-ylbenzene;1-fluoro-3-methyl-2-propan-2-ylbenzene;4-isocyano-1-methyl-2-propan-2-ylbenzene;1-isocyano-3-propan-2-ylbenzene;methane;4-methyl-3-propan-2-ylbenzamide;1-methyl-3-propan-2-ylbenzene;2-methyl-3-propan-2-ylpyridine;(3-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine?

1-chloro-2-propan-2-ylbenzene;1-cyclopropyl-3-propan-2-ylbenzene;1,2-dichloro-3-propan-2-ylbenzene;1-fluoro-3-methyl-2-propan-2-ylbenzene;4-isocyano-1-methyl-2-propan-2-ylbenzene;1-isocyano-3-propan-2-ylbenzene;methane;4-methyl-3-propan-2-ylbenzamide;1-methyl-3-propan-2-ylbenzene;2-methyl-3-propan-2-ylpyridine;(3-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine has a molecular weight of 1945.27 g/mol, XLogP of 41.24, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-2-propan-2-ylbenzene;1-cyclopropyl-3-propan-2-ylbenzene;1,2-dichloro-3-propan-2-ylbenzene;1-fluoro-3-methyl-2-propan-2-ylbenzene;4-isocyano-1-methyl-2-propan-2-ylbenzene;1-isocyano-3-propan-2-ylbenzene;methane;4-methyl-3-propan-2-ylbenzamide;1-methyl-3-propan-2-ylbenzene;2-methyl-3-propan-2-ylpyridine;(3-propan-2-ylphenyl)methanol;3-propan-2-ylpyridine;2-propan-2-ylpyrimidine is sourced from PubChem (CID 159883613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).