2-bromo-4-propan-2-ylpyridine;2,6-dichloro-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrrole-2-carbonitrile;2-propan-2-ylfuran;4-propan-2-ylquinoline;5-propan-2-yl-1,3-thiazole;4-propan-2-yl-2-(trifluoromethyl)pyridine

C76H99BrCl2F3N9OS — CID 158747571

IUPAC2-bromo-4-propan-2-ylpyridine;2,6-dichloro-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrrole-2-carbonitrile;2-propan-2-ylfuran;4-propan-2-ylquinoline;5-propan-2-yl-1,3-thiazole;4-propan-2-yl-2-(trifluoromethyl)pyridine
SMILESCC(C)c1cc(Cl)nc(Cl)c1.CC(C)c1ccc(C#N)n1C.CC(C)c1ccco1.CC(C)c1ccnc(Br)c1.CC(C)c1ccnc(C(F)(F)F)c1.CC(C)c1ccnc2ccccc12.CC(C)c1cncs1.CC(C)c1cnn(C)c1.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C12H13N.C10H14.C9H10F3N.C9H12N2.C8H10BrN.C8H9Cl2N.C7H12N2.C7H10O.C6H9NS/c1-9(2)10-7-8-13-12-6-4-3-5-11(10)12;1-8(2)10-6-4-9(3)5-7-10;1-6(2)7-3-4-13-8(5-7)9(10,11)12;1-7(2)9-5-4-8(6-10)11(9)3;1-6(2)7-3-4-10-8(9)5-7;1-5(2)6-3-7(9)11-8(10)4-6;1-6(2)7-4-8-9(3)5-7;1-6(2)7-4-3-5-8-7;1-5(2)6-3-7-4-8-6/h3-9H,1-2H3;4-8H,1-3H3;3-6H,1-2H3;4-5,7H,1-3H3;3-6H,1-2H3;3-5H,1-2H3;4-6H,1-3H3;3-6H,1-2H3;3-5H,1-2H3
InChIKeyINBJHGYAKRZZQR-UHFFFAOYSA-N
MW1394.56 g/mol
LogP24.41
Rot. Bonds9

About 2-bromo-4-propan-2-ylpyridine;2,6-dichloro-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrrole-2-carbonitrile;2-propan-2-ylfuran;4-propan-2-ylquinoline;5-propan-2-yl-1,3-thiazole;4-propan-2-yl-2-(trifluoromethyl)pyridine

2-bromo-4-propan-2-ylpyridine;2,6-dichloro-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrrole-2-carbonitrile;2-propan-2-ylfuran;4-propan-2-ylquinoline;5-propan-2-yl-1,3-thiazole;4-propan-2-yl-2-(trifluoromethyl)pyridine (PubChem CID 158747571) has the molecular formula C76H99BrCl2F3N9OS and a molecular weight of 1394.56 g/mol. Its IUPAC name is 2-bromo-4-propan-2-ylpyridine;2,6-dichloro-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrrole-2-carbonitrile;2-propan-2-ylfuran;4-propan-2-ylquinoline;5-propan-2-yl-1,3-thiazole;4-propan-2-yl-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-bromo-4-propan-2-ylpyridine;2,6-dichloro-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrrole-2-carbonitrile;2-propan-2-ylfuran;4-propan-2-ylquinoline;5-propan-2-yl-1,3-thiazole;4-propan-2-yl-2-(trifluoromethyl)pyridine
PubChem CID158747571
Molecular FormulaC76H99BrCl2F3N9OS
Molecular Weight1394.56 g/mol
Exact Mass1391.62
IUPAC Name2-bromo-4-propan-2-ylpyridine;2,6-dichloro-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrrole-2-carbonitrile;2-propan-2-ylfuran;4-propan-2-ylquinoline;5-propan-2-yl-1,3-thiazole;4-propan-2-yl-2-(trifluoromethyl)pyridine
SMILESCC(C)c1cc(Cl)nc(Cl)c1.CC(C)c1ccc(C#N)n1C.CC(C)c1ccco1.CC(C)c1ccnc(Br)c1.CC(C)c1ccnc(C(F)(F)F)c1.CC(C)c1ccnc2ccccc12.CC(C)c1cncs1.CC(C)c1cnn(C)c1.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C12H13N.C10H14.C9H10F3N.C9H12N2.C8H10BrN.C8H9Cl2N.C7H12N2.C7H10O.C6H9NS/c1-9(2)10-7-8-13-12-6-4-3-5-11(10)12;1-8(2)10-6-4-9(3)5-7-10;1-6(2)7-3-4-13-8(5-7)9(10,11)12;1-7(2)9-5-4-8(6-10)11(9)3;1-6(2)7-3-4-10-8(9)5-7;1-5(2)6-3-7(9)11-8(10)4-6;1-6(2)7-4-8-9(3)5-7;1-6(2)7-4-3-5-8-7;1-5(2)6-3-7-4-8-6/h3-9H,1-2H3;4-8H,1-3H3;3-6H,1-2H3;4-5,7H,1-3H3;3-6H,1-2H3;3-5H,1-2H3;4-6H,1-3H3;3-6H,1-2H3;3-5H,1-2H3
InChIKeyINBJHGYAKRZZQR-UHFFFAOYSA-N
XLogP24.41
TPSA124.13 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001394.56
LogP ≤ 524.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-bromo-4-propan-2-ylpyridine;2,6-dichloro-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrrole-2-carbonitrile;2-propan-2-ylfuran;4-propan-2-ylquinoline;5-propan-2-yl-1,3-thiazole;4-propan-2-yl-2-(trifluoromethyl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-propan-2-ylpyridine;2,6-dichloro-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrrole-2-carbonitrile;2-propan-2-ylfuran;4-propan-2-ylquinoline;5-propan-2-yl-1,3-thiazole;4-propan-2-yl-2-(trifluoromethyl)pyridine?
The IUPAC name of 2-bromo-4-propan-2-ylpyridine;2,6-dichloro-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrrole-2-carbonitrile;2-propan-2-ylfuran;4-propan-2-ylquinoline;5-propan-2-yl-1,3-thiazole;4-propan-2-yl-2-(trifluoromethyl)pyridine (CID 158747571) is 2-bromo-4-propan-2-ylpyridine;2,6-dichloro-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrrole-2-carbonitrile;2-propan-2-ylfuran;4-propan-2-ylquinoline;5-propan-2-yl-1,3-thiazole;4-propan-2-yl-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-bromo-4-propan-2-ylpyridine;2,6-dichloro-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrrole-2-carbonitrile;2-propan-2-ylfuran;4-propan-2-ylquinoline;5-propan-2-yl-1,3-thiazole;4-propan-2-yl-2-(trifluoromethyl)pyridine?
The canonical SMILES for 2-bromo-4-propan-2-ylpyridine;2,6-dichloro-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrrole-2-carbonitrile;2-propan-2-ylfuran;4-propan-2-ylquinoline;5-propan-2-yl-1,3-thiazole;4-propan-2-yl-2-(trifluoromethyl)pyridine is CC(C)c1cc(Cl)nc(Cl)c1.CC(C)c1ccc(C#N)n1C.CC(C)c1ccco1.CC(C)c1ccnc(Br)c1.CC(C)c1ccnc(C(F)(F)F)c1.CC(C)c1ccnc2ccccc12.CC(C)c1cncs1.CC(C)c1cnn(C)c1.Cc1ccc(C(C)C)cc1.
What is the InChIKey of 2-bromo-4-propan-2-ylpyridine;2,6-dichloro-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrrole-2-carbonitrile;2-propan-2-ylfuran;4-propan-2-ylquinoline;5-propan-2-yl-1,3-thiazole;4-propan-2-yl-2-(trifluoromethyl)pyridine?
The InChIKey is INBJHGYAKRZZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N.C10H14.C9H10F3N.C9H12N2.C8H10BrN.C8H9Cl2N.C7H12N2.C7H10O.C6H9NS/c1-9(2)10-7-8-13-12-6-4-3-5-11(10)12;1-8(2)10-6-4-9(3)5-7-10;1-6(2)7-3-4-13-8(5-7)9(10,11)12;1-7(2)9-5-4-8(6-10)11(9)3;1-6(2)7-3-4-10-8(9)5-7;1-5(2)6-3-7(9)11-8(10)4-6;1-6(2)7-4-8-9(3)5-7;1-6(2)7-4-3-5-8-7;1-5(2)6-3-7-4-8-6/h3-9H,1-2H3;4-8H,1-3H3;3-6H,1-2H3;4-5,7H,1-3H3;3-6H,1-2H3;3-5H,1-2H3;4-6H,1-3H3;3-6H,1-2H3;3-5H,1-2H3.
What are the key properties of 2-bromo-4-propan-2-ylpyridine;2,6-dichloro-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrrole-2-carbonitrile;2-propan-2-ylfuran;4-propan-2-ylquinoline;5-propan-2-yl-1,3-thiazole;4-propan-2-yl-2-(trifluoromethyl)pyridine?
2-bromo-4-propan-2-ylpyridine;2,6-dichloro-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrrole-2-carbonitrile;2-propan-2-ylfuran;4-propan-2-ylquinoline;5-propan-2-yl-1,3-thiazole;4-propan-2-yl-2-(trifluoromethyl)pyridine has a molecular weight of 1394.56 g/mol, XLogP of 24.41, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-propan-2-ylpyridine;2,6-dichloro-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrrole-2-carbonitrile;2-propan-2-ylfuran;4-propan-2-ylquinoline;5-propan-2-yl-1,3-thiazole;4-propan-2-yl-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 158747571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).