4-tert-butyl-5-chloroisoquinoline;1,2-dichloro-3-propan-2-ylbenzene;2-fluoro-5-methyl-3-propan-2-yl-4-(trifluoromethyl)aniline;1-methyl-3-propan-2-yl-2-(trifluoromethyl)benzene;4-methyl-6-propan-2-yl-5-(trifluoromethyl)pyridin-2-amine;1-propan-2-ylisoquinoline

C66H76Cl3F10N5 — CID 165092782

About 4-tert-butyl-5-chloroisoquinoline;1,2-dichloro-3-propan-2-ylbenzene;2-fluoro-5-methyl-3-propan-2-yl-4-(trifluoromethyl)aniline;1-methyl-3-propan-2-yl-2-(trifluoromethyl)benzene;4-methyl-6-propan-2-yl-5-(trifluoromethyl)pyridin-2-amine;1-propan-2-ylisoquinoline

4-tert-butyl-5-chloroisoquinoline;1,2-dichloro-3-propan-2-ylbenzene;2-fluoro-5-methyl-3-propan-2-yl-4-(trifluoromethyl)aniline;1-methyl-3-propan-2-yl-2-(trifluoromethyl)benzene;4-methyl-6-propan-2-yl-5-(trifluoromethyl)pyridin-2-amine;1-propan-2-ylisoquinoline (PubChem CID 165092782) has the molecular formula C66H76Cl3F10N5 and a molecular weight of 1235.71 g/mol. Its IUPAC name is 4-tert-butyl-5-chloroisoquinoline;1,2-dichloro-3-propan-2-ylbenzene;2-fluoro-5-methyl-3-propan-2-yl-4-(trifluoromethyl)aniline;1-methyl-3-propan-2-yl-2-(trifluoromethyl)benzene;4-methyl-6-propan-2-yl-5-(trifluoromethyl)pyridin-2-amine;1-propan-2-ylisoquinoline.

Molecular Properties

• Compound Name: 4-tert-butyl-5-chloroisoquinoline;1,2-dichloro-3-propan-2-ylbenzene;2-fluoro-5-methyl-3-propan-2-yl-4-(trifluoromethyl)aniline;1-methyl-3-propan-2-yl-2-(trifluoromethyl)benzene;4-methyl-6-propan-2-yl-5-(trifluoromethyl)pyridin-2-amine;1-propan-2-ylisoquinoline
• PubChem CID: 165092782
• Molecular Formula: C66H76Cl3F10N5
• Molecular Weight: 1235.71 g/mol
• Exact Mass: 1233.50
• IUPAC Name: 4-tert-butyl-5-chloroisoquinoline;1,2-dichloro-3-propan-2-ylbenzene;2-fluoro-5-methyl-3-propan-2-yl-4-(trifluoromethyl)aniline;1-methyl-3-propan-2-yl-2-(trifluoromethyl)benzene;4-methyl-6-propan-2-yl-5-(trifluoromethyl)pyridin-2-amine;1-propan-2-ylisoquinoline
• SMILES: CC(C)(C)c1cncc2cccc(Cl)c12.CC(C)c1cccc(Cl)c1Cl.CC(C)c1nccc2ccccc12.Cc1cc(N)c(F)c(C(C)C)c1C(F)(F)F.Cc1cc(N)nc(C(C)C)c1C(F)(F)F.Cc1cccc(C(C)C)c1C(F)(F)F
• InChI: InChI=1S/C13H14ClN.C12H13N.C11H13F4N.C11H13F3.C10H13F3N2.C9H10Cl2/c1-13(2,3)10-8-15-7-9-5-4-6-11(14)12(9)10;1-9(2)12-11-6-4-3-5-10(11)7-8-13-12;1-5(2)8-9(11(13,14)15)6(3)4-7(16)10(8)12;1-7(2)9-6-4-5-8(3)10(9)11(12,13)14;1-5(2)9-8(10(11,12)13)6(3)4-7(14)15-9;1-6(2)7-4-3-5-8(10)9(7)11/h4-8H,1-3H3;3-9H,1-2H3;4-5H,16H2,1-3H3;4-7H,1-3H3;4-5H,1-3H3,(H2,14,15);3-6H,1-2H3
• InChIKey: WZNGFHAPAUHPJF-UHFFFAOYSA-N
• XLogP: 22.77
• TPSA: 90.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1235.71
LogP ≤ 5	22.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-chloroisoquinoline;1,2-dichloro-3-propan-2-ylbenzene;2-fluoro-5-methyl-3-propan-2-yl-4-(trifluoromethyl)aniline;1-methyl-3-propan-2-yl-2-(trifluoromethyl)benzene;4-methyl-6-propan-2-yl-5-(trifluoromethyl)pyridin-2-amine;1-propan-2-ylisoquinoline?

The IUPAC name of 4-tert-butyl-5-chloroisoquinoline;1,2-dichloro-3-propan-2-ylbenzene;2-fluoro-5-methyl-3-propan-2-yl-4-(trifluoromethyl)aniline;1-methyl-3-propan-2-yl-2-(trifluoromethyl)benzene;4-methyl-6-propan-2-yl-5-(trifluoromethyl)pyridin-2-amine;1-propan-2-ylisoquinoline (CID 165092782) is 4-tert-butyl-5-chloroisoquinoline;1,2-dichloro-3-propan-2-ylbenzene;2-fluoro-5-methyl-3-propan-2-yl-4-(trifluoromethyl)aniline;1-methyl-3-propan-2-yl-2-(trifluoromethyl)benzene;4-methyl-6-propan-2-yl-5-(trifluoromethyl)pyridin-2-amine;1-propan-2-ylisoquinoline.

What is the SMILES notation for 4-tert-butyl-5-chloroisoquinoline;1,2-dichloro-3-propan-2-ylbenzene;2-fluoro-5-methyl-3-propan-2-yl-4-(trifluoromethyl)aniline;1-methyl-3-propan-2-yl-2-(trifluoromethyl)benzene;4-methyl-6-propan-2-yl-5-(trifluoromethyl)pyridin-2-amine;1-propan-2-ylisoquinoline?

The canonical SMILES for 4-tert-butyl-5-chloroisoquinoline;1,2-dichloro-3-propan-2-ylbenzene;2-fluoro-5-methyl-3-propan-2-yl-4-(trifluoromethyl)aniline;1-methyl-3-propan-2-yl-2-(trifluoromethyl)benzene;4-methyl-6-propan-2-yl-5-(trifluoromethyl)pyridin-2-amine;1-propan-2-ylisoquinoline is CC(C)(C)c1cncc2cccc(Cl)c12.CC(C)c1cccc(Cl)c1Cl.CC(C)c1nccc2ccccc12.Cc1cc(N)c(F)c(C(C)C)c1C(F)(F)F.Cc1cc(N)nc(C(C)C)c1C(F)(F)F.Cc1cccc(C(C)C)c1C(F)(F)F.

What is the InChIKey of 4-tert-butyl-5-chloroisoquinoline;1,2-dichloro-3-propan-2-ylbenzene;2-fluoro-5-methyl-3-propan-2-yl-4-(trifluoromethyl)aniline;1-methyl-3-propan-2-yl-2-(trifluoromethyl)benzene;4-methyl-6-propan-2-yl-5-(trifluoromethyl)pyridin-2-amine;1-propan-2-ylisoquinoline?

The InChIKey is WZNGFHAPAUHPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN.C12H13N.C11H13F4N.C11H13F3.C10H13F3N2.C9H10Cl2/c1-13(2,3)10-8-15-7-9-5-4-6-11(14)12(9)10;1-9(2)12-11-6-4-3-5-10(11)7-8-13-12;1-5(2)8-9(11(13,14)15)6(3)4-7(16)10(8)12;1-7(2)9-6-4-5-8(3)10(9)11(12,13)14;1-5(2)9-8(10(11,12)13)6(3)4-7(14)15-9;1-6(2)7-4-3-5-8(10)9(7)11/h4-8H,1-3H3;3-9H,1-2H3;4-5H,16H2,1-3H3;4-7H,1-3H3;4-5H,1-3H3,(H2,14,15);3-6H,1-2H3.

What are the key properties of 4-tert-butyl-5-chloroisoquinoline;1,2-dichloro-3-propan-2-ylbenzene;2-fluoro-5-methyl-3-propan-2-yl-4-(trifluoromethyl)aniline;1-methyl-3-propan-2-yl-2-(trifluoromethyl)benzene;4-methyl-6-propan-2-yl-5-(trifluoromethyl)pyridin-2-amine;1-propan-2-ylisoquinoline?

4-tert-butyl-5-chloroisoquinoline;1,2-dichloro-3-propan-2-ylbenzene;2-fluoro-5-methyl-3-propan-2-yl-4-(trifluoromethyl)aniline;1-methyl-3-propan-2-yl-2-(trifluoromethyl)benzene;4-methyl-6-propan-2-yl-5-(trifluoromethyl)pyridin-2-amine;1-propan-2-ylisoquinoline has a molecular weight of 1235.71 g/mol, XLogP of 22.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-5-chloroisoquinoline;1,2-dichloro-3-propan-2-ylbenzene;2-fluoro-5-methyl-3-propan-2-yl-4-(trifluoromethyl)aniline;1-methyl-3-propan-2-yl-2-(trifluoromethyl)benzene;4-methyl-6-propan-2-yl-5-(trifluoromethyl)pyridin-2-amine;1-propan-2-ylisoquinoline is sourced from PubChem (CID 165092782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).