5-bromo-2-tert-butylpyridine;2-tert-butyl-5-chloropyridine;2-tert-butyl-5-fluoropyridine;2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole;5-isocyano-2-propan-2-ylpyridine;5-methoxy-2-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-propan-2-ylpyridin-3-amine;2-propan-2-ylpyridine;1-(6-propan-2-yl-3-pyridinyl)ethanone;2-propan-2-yl-5-(trifluoromethyl)pyridine

C104H137BrClF4N13O2 — CID 161124737

IUPAC5-bromo-2-tert-butylpyridine;2-tert-butyl-5-chloropyridine;2-tert-butyl-5-fluoropyridine;2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole;5-isocyano-2-propan-2-ylpyridine;5-methoxy-2-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-propan-2-ylpyridin-3-amine;2-propan-2-ylpyridine;1-(6-propan-2-yl-3-pyridinyl)ethanone;2-propan-2-yl-5-(trifluoromethyl)pyridine
SMILESCC(=O)c1ccc(C(C)C)nc1.CC(C)(C)c1ccc(Br)cn1.CC(C)(C)c1ccc(Cl)cn1.CC(C)(C)c1ccc(F)cn1.CC(C)c1ccc(C(F)(F)F)cn1.CC(C)c1ccc(N)cn1.CC(C)c1ccccn1.COc1ccc(C(C)C)nc1.Cc1ccc(C(C)C)nc1.Cc1ccc(C)n1-c1ccc(C(C)C)cc1.[C-]#[N+]c1ccc(C(C)C)nc1
InChIInChI=1S/C15H19N.C10H13NO.C9H12BrN.C9H12ClN.C9H10F3N.C9H12FN.C9H10N2.C9H13NO.C9H13N.C8H12N2.C8H11N/c1-11(2)14-7-9-15(10-8-14)16-12(3)5-6-13(16)4;1-7(2)10-5-4-9(6-11-10)8(3)12;2*1-9(2,3)8-5-4-7(10)6-11-8;1-6(2)8-4-3-7(5-13-8)9(10,11)12;1-9(2,3)8-5-4-7(10)6-11-8;1-7(2)9-5-4-8(10-3)6-11-9;1-7(2)9-5-4-8(11-3)6-10-9;1-7(2)9-5-4-8(3)6-10-9;1-6(2)8-4-3-7(9)5-10-8;1-7(2)8-5-3-4-6-9-8/h5-11H,1-4H3;4-7H,1-3H3;2*4-6H,1-3H3;3-6H,1-2H3;4-6H,1-3H3;4-7H,1-2H3;4-7H,1-3H3;4-7H,1-3H3;3-6H,9H2,1-2H3;3-7H,1-2H3
InChIKeyULKGKXPQHBWNQL-UHFFFAOYSA-N
MW1792.68 g/mol
LogP30.02
Rot. Bonds11

About 5-bromo-2-tert-butylpyridine;2-tert-butyl-5-chloropyridine;2-tert-butyl-5-fluoropyridine;2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole;5-isocyano-2-propan-2-ylpyridine;5-methoxy-2-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-propan-2-ylpyridin-3-amine;2-propan-2-ylpyridine;1-(6-propan-2-yl-3-pyridinyl)ethanone;2-propan-2-yl-5-(trifluoromethyl)pyridine

5-bromo-2-tert-butylpyridine;2-tert-butyl-5-chloropyridine;2-tert-butyl-5-fluoropyridine;2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole;5-isocyano-2-propan-2-ylpyridine;5-methoxy-2-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-propan-2-ylpyridin-3-amine;2-propan-2-ylpyridine;1-(6-propan-2-yl-3-pyridinyl)ethanone;2-propan-2-yl-5-(trifluoromethyl)pyridine (PubChem CID 161124737) has the molecular formula C104H137BrClF4N13O2 and a molecular weight of 1792.68 g/mol. Its IUPAC name is 5-bromo-2-tert-butylpyridine;2-tert-butyl-5-chloropyridine;2-tert-butyl-5-fluoropyridine;2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole;5-isocyano-2-propan-2-ylpyridine;5-methoxy-2-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-propan-2-ylpyridin-3-amine;2-propan-2-ylpyridine;1-(6-propan-2-yl-3-pyridinyl)ethanone;2-propan-2-yl-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name5-bromo-2-tert-butylpyridine;2-tert-butyl-5-chloropyridine;2-tert-butyl-5-fluoropyridine;2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole;5-isocyano-2-propan-2-ylpyridine;5-methoxy-2-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-propan-2-ylpyridin-3-amine;2-propan-2-ylpyridine;1-(6-propan-2-yl-3-pyridinyl)ethanone;2-propan-2-yl-5-(trifluoromethyl)pyridine
PubChem CID161124737
Molecular FormulaC104H137BrClF4N13O2
Molecular Weight1792.68 g/mol
Exact Mass1789.98
IUPAC Name5-bromo-2-tert-butylpyridine;2-tert-butyl-5-chloropyridine;2-tert-butyl-5-fluoropyridine;2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole;5-isocyano-2-propan-2-ylpyridine;5-methoxy-2-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-propan-2-ylpyridin-3-amine;2-propan-2-ylpyridine;1-(6-propan-2-yl-3-pyridinyl)ethanone;2-propan-2-yl-5-(trifluoromethyl)pyridine
SMILESCC(=O)c1ccc(C(C)C)nc1.CC(C)(C)c1ccc(Br)cn1.CC(C)(C)c1ccc(Cl)cn1.CC(C)(C)c1ccc(F)cn1.CC(C)c1ccc(C(F)(F)F)cn1.CC(C)c1ccc(N)cn1.CC(C)c1ccccn1.COc1ccc(C(C)C)nc1.Cc1ccc(C(C)C)nc1.Cc1ccc(C)n1-c1ccc(C(C)C)cc1.[C-]#[N+]c1ccc(C(C)C)nc1
InChIInChI=1S/C15H19N.C10H13NO.C9H12BrN.C9H12ClN.C9H10F3N.C9H12FN.C9H10N2.C9H13NO.C9H13N.C8H12N2.C8H11N/c1-11(2)14-7-9-15(10-8-14)16-12(3)5-6-13(16)4;1-7(2)10-5-4-9(6-11-10)8(3)12;2*1-9(2,3)8-5-4-7(10)6-11-8;1-6(2)8-4-3-7(5-13-8)9(10,11)12;1-9(2,3)8-5-4-7(10)6-11-8;1-7(2)9-5-4-8(10-3)6-11-9;1-7(2)9-5-4-8(11-3)6-10-9;1-7(2)9-5-4-8(3)6-10-9;1-6(2)8-4-3-7(9)5-10-8;1-7(2)8-5-3-4-6-9-8/h5-11H,1-4H3;4-7H,1-3H3;2*4-6H,1-3H3;3-6H,1-2H3;4-6H,1-3H3;4-7H,1-2H3;4-7H,1-3H3;4-7H,1-3H3;3-6H,9H2,1-2H3;3-7H,1-2H3
InChIKeyULKGKXPQHBWNQL-UHFFFAOYSA-N
XLogP30.02
TPSA190.51 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001792.68
LogP ≤ 530.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 5-bromo-2-tert-butylpyridine;2-tert-butyl-5-chloropyridine;2-tert-butyl-5-fluoropyridine;2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole;5-isocyano-2-propan-2-ylpyridine;5-methoxy-2-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-propan-2-ylpyridin-3-amine;2-propan-2-ylpyridine;1-(6-propan-2-yl-3-pyridinyl)ethanone;2-propan-2-yl-5-(trifluoromethyl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-tert-butylpyridine;2-tert-butyl-5-chloropyridine;2-tert-butyl-5-fluoropyridine;2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole;5-isocyano-2-propan-2-ylpyridine;5-methoxy-2-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-propan-2-ylpyridin-3-amine;2-propan-2-ylpyridine;1-(6-propan-2-yl-3-pyridinyl)ethanone;2-propan-2-yl-5-(trifluoromethyl)pyridine?
The IUPAC name of 5-bromo-2-tert-butylpyridine;2-tert-butyl-5-chloropyridine;2-tert-butyl-5-fluoropyridine;2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole;5-isocyano-2-propan-2-ylpyridine;5-methoxy-2-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-propan-2-ylpyridin-3-amine;2-propan-2-ylpyridine;1-(6-propan-2-yl-3-pyridinyl)ethanone;2-propan-2-yl-5-(trifluoromethyl)pyridine (CID 161124737) is 5-bromo-2-tert-butylpyridine;2-tert-butyl-5-chloropyridine;2-tert-butyl-5-fluoropyridine;2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole;5-isocyano-2-propan-2-ylpyridine;5-methoxy-2-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-propan-2-ylpyridin-3-amine;2-propan-2-ylpyridine;1-(6-propan-2-yl-3-pyridinyl)ethanone;2-propan-2-yl-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 5-bromo-2-tert-butylpyridine;2-tert-butyl-5-chloropyridine;2-tert-butyl-5-fluoropyridine;2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole;5-isocyano-2-propan-2-ylpyridine;5-methoxy-2-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-propan-2-ylpyridin-3-amine;2-propan-2-ylpyridine;1-(6-propan-2-yl-3-pyridinyl)ethanone;2-propan-2-yl-5-(trifluoromethyl)pyridine?
The canonical SMILES for 5-bromo-2-tert-butylpyridine;2-tert-butyl-5-chloropyridine;2-tert-butyl-5-fluoropyridine;2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole;5-isocyano-2-propan-2-ylpyridine;5-methoxy-2-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-propan-2-ylpyridin-3-amine;2-propan-2-ylpyridine;1-(6-propan-2-yl-3-pyridinyl)ethanone;2-propan-2-yl-5-(trifluoromethyl)pyridine is CC(=O)c1ccc(C(C)C)nc1.CC(C)(C)c1ccc(Br)cn1.CC(C)(C)c1ccc(Cl)cn1.CC(C)(C)c1ccc(F)cn1.CC(C)c1ccc(C(F)(F)F)cn1.CC(C)c1ccc(N)cn1.CC(C)c1ccccn1.COc1ccc(C(C)C)nc1.Cc1ccc(C(C)C)nc1.Cc1ccc(C)n1-c1ccc(C(C)C)cc1.[C-]#[N+]c1ccc(C(C)C)nc1.
What is the InChIKey of 5-bromo-2-tert-butylpyridine;2-tert-butyl-5-chloropyridine;2-tert-butyl-5-fluoropyridine;2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole;5-isocyano-2-propan-2-ylpyridine;5-methoxy-2-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-propan-2-ylpyridin-3-amine;2-propan-2-ylpyridine;1-(6-propan-2-yl-3-pyridinyl)ethanone;2-propan-2-yl-5-(trifluoromethyl)pyridine?
The InChIKey is ULKGKXPQHBWNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N.C10H13NO.C9H12BrN.C9H12ClN.C9H10F3N.C9H12FN.C9H10N2.C9H13NO.C9H13N.C8H12N2.C8H11N/c1-11(2)14-7-9-15(10-8-14)16-12(3)5-6-13(16)4;1-7(2)10-5-4-9(6-11-10)8(3)12;2*1-9(2,3)8-5-4-7(10)6-11-8;1-6(2)8-4-3-7(5-13-8)9(10,11)12;1-9(2,3)8-5-4-7(10)6-11-8;1-7(2)9-5-4-8(10-3)6-11-9;1-7(2)9-5-4-8(11-3)6-10-9;1-7(2)9-5-4-8(3)6-10-9;1-6(2)8-4-3-7(9)5-10-8;1-7(2)8-5-3-4-6-9-8/h5-11H,1-4H3;4-7H,1-3H3;2*4-6H,1-3H3;3-6H,1-2H3;4-6H,1-3H3;4-7H,1-2H3;4-7H,1-3H3;4-7H,1-3H3;3-6H,9H2,1-2H3;3-7H,1-2H3.
What are the key properties of 5-bromo-2-tert-butylpyridine;2-tert-butyl-5-chloropyridine;2-tert-butyl-5-fluoropyridine;2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole;5-isocyano-2-propan-2-ylpyridine;5-methoxy-2-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-propan-2-ylpyridin-3-amine;2-propan-2-ylpyridine;1-(6-propan-2-yl-3-pyridinyl)ethanone;2-propan-2-yl-5-(trifluoromethyl)pyridine?
5-bromo-2-tert-butylpyridine;2-tert-butyl-5-chloropyridine;2-tert-butyl-5-fluoropyridine;2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole;5-isocyano-2-propan-2-ylpyridine;5-methoxy-2-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-propan-2-ylpyridin-3-amine;2-propan-2-ylpyridine;1-(6-propan-2-yl-3-pyridinyl)ethanone;2-propan-2-yl-5-(trifluoromethyl)pyridine has a molecular weight of 1792.68 g/mol, XLogP of 30.02, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-tert-butylpyridine;2-tert-butyl-5-chloropyridine;2-tert-butyl-5-fluoropyridine;2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrole;5-isocyano-2-propan-2-ylpyridine;5-methoxy-2-propan-2-ylpyridine;5-methyl-2-propan-2-ylpyridine;6-propan-2-ylpyridin-3-amine;2-propan-2-ylpyridine;1-(6-propan-2-yl-3-pyridinyl)ethanone;2-propan-2-yl-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 161124737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).