5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-fluorobenzene;3-tert-butyl-5-chloropyridine;5-tert-butyl-2-chloropyridine;5-tert-butyl-2,3-dichloropyridine;1-tert-butyl-2,4-difluorobenzene;4-tert-butyl-1,2-difluorobenzene;5-tert-butyl-2,3-difluoropyridine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;bis(4-tert-butyl-2-fluoro-1-methylbenzene);3-tert-butyl-5-fluoropyridine;4-tert-butyl-2-fluoropyridine;5-tert-butyl-2-fluoropyridine;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-2,4,5-trifluorobenzene;5-tert-butyl-1,2,3-trifluorobenzene

C176H226Cl5F18N9O4 — CID 159583947

About 5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-fluorobenzene;3-tert-butyl-5-chloropyridine;5-tert-butyl-2-chloropyridine;5-tert-butyl-2,3-dichloropyridine;1-tert-butyl-2,4-difluorobenzene;4-tert-butyl-1,2-difluorobenzene;5-tert-butyl-2,3-difluoropyridine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;bis(4-tert-butyl-2-fluoro-1-methylbenzene);3-tert-butyl-5-fluoropyridine;4-tert-butyl-2-fluoropyridine;5-tert-butyl-2-fluoropyridine;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-2,4,5-trifluorobenzene;5-tert-butyl-1,2,3-trifluorobenzene

5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-fluorobenzene;3-tert-butyl-5-chloropyridine;5-tert-butyl-2-chloropyridine;5-tert-butyl-2,3-dichloropyridine;1-tert-butyl-2,4-difluorobenzene;4-tert-butyl-1,2-difluorobenzene;5-tert-butyl-2,3-difluoropyridine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;bis(4-tert-butyl-2-fluoro-1-methylbenzene);3-tert-butyl-5-fluoropyridine;4-tert-butyl-2-fluoropyridine;5-tert-butyl-2-fluoropyridine;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-2,4,5-trifluorobenzene;5-tert-butyl-1,2,3-trifluorobenzene (PubChem CID 159583947) has the molecular formula C176H226Cl5F18N9O4 and a molecular weight of 3051.03 g/mol. Its IUPAC name is 5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-fluorobenzene;3-tert-butyl-5-chloropyridine;5-tert-butyl-2-chloropyridine;5-tert-butyl-2,3-dichloropyridine;1-tert-butyl-2,4-difluorobenzene;4-tert-butyl-1,2-difluorobenzene;5-tert-butyl-2,3-difluoropyridine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;bis(4-tert-butyl-2-fluoro-1-methylbenzene);3-tert-butyl-5-fluoropyridine;4-tert-butyl-2-fluoropyridine;5-tert-butyl-2-fluoropyridine;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-2,4,5-trifluorobenzene;5-tert-butyl-1,2,3-trifluorobenzene.

Molecular Properties

• Compound Name: 5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-fluorobenzene;3-tert-butyl-5-chloropyridine;5-tert-butyl-2-chloropyridine;5-tert-butyl-2,3-dichloropyridine;1-tert-butyl-2,4-difluorobenzene;4-tert-butyl-1,2-difluorobenzene;5-tert-butyl-2,3-difluoropyridine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;bis(4-tert-butyl-2-fluoro-1-methylbenzene);3-tert-butyl-5-fluoropyridine;4-tert-butyl-2-fluoropyridine;5-tert-butyl-2-fluoropyridine;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-2,4,5-trifluorobenzene;5-tert-butyl-1,2,3-trifluorobenzene
• PubChem CID: 159583947
• Molecular Formula: C176H226Cl5F18N9O4
• Molecular Weight: 3051.03 g/mol
• Exact Mass: 3046.59
• IUPAC Name: 5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-fluorobenzene;3-tert-butyl-5-chloropyridine;5-tert-butyl-2-chloropyridine;5-tert-butyl-2,3-dichloropyridine;1-tert-butyl-2,4-difluorobenzene;4-tert-butyl-1,2-difluorobenzene;5-tert-butyl-2,3-difluoropyridine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;bis(4-tert-butyl-2-fluoro-1-methylbenzene);3-tert-butyl-5-fluoropyridine;4-tert-butyl-2-fluoropyridine;5-tert-butyl-2-fluoropyridine;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-2,4,5-trifluorobenzene;5-tert-butyl-1,2,3-trifluorobenzene
• SMILES: CC(C)(C)c1cc(F)c(F)c(F)c1.CC(C)(C)c1cc(F)c(F)cc1F.CC(C)(C)c1ccc(Cl)nc1.CC(C)(C)c1ccc(F)c(Cl)c1.CC(C)(C)c1ccc(F)c(F)c1.CC(C)(C)c1ccc(F)cc1F.CC(C)(C)c1ccc(F)nc1.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1cccnc1.CC(C)(C)c1ccnc(F)c1.CC(C)(C)c1ccncc1.CC(C)(C)c1cnc(Cl)c(Cl)c1.CC(C)(C)c1cnc(F)c(F)c1.CC(C)(C)c1cncc(Cl)c1.CC(C)(C)c1cncc(F)c1.Cc1ccc(C(C)(C)C)cc1F.Cc1ccc(C(C)(C)C)cc1F
• InChI: InChI=1S/C12H16O2.2C11H15F.C11H14O2.C10H12ClF.2C10H11F3.2C10H12F2.C9H11Cl2N.2C9H12ClN.C9H11F2N.3C9H12FN.2C9H13N/c1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;2*1-8-5-6-9(7-10(8)12)11(2,3)4;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-10(2,3)7-4-5-9(12)8(11)6-7;1-10(2,3)6-4-8(12)9(13)5-7(6)11;1-10(2,3)6-4-7(11)9(13)8(12)5-6;1-10(2,3)8-5-4-7(11)6-9(8)12;1-10(2,3)7-4-5-8(11)9(12)6-7;1-9(2,3)6-4-7(10)8(11)12-5-6;1-9(2,3)7-4-8(10)6-11-5-7;1-9(2,3)7-4-5-8(10)11-6-7;1-9(2,3)6-4-7(10)8(11)12-5-6;1-9(2,3)7-4-8(10)6-11-5-7;1-9(2,3)7-4-5-11-8(10)6-7;1-9(2,3)7-4-5-8(10)11-6-7;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8/h4-5,8H,6-7H2,1-3H3;2*5-7H,1-4H3;4-6H,7H2,1-3H3;4-6H,1-3H3;2*4-5H,1-3H3;2*4-6H,1-3H3;4-5H,1-3H3;2*4-6H,1-3H3;4-5H,1-3H3;3*4-6H,1-3H3;2*4-7H,1-3H3
• InChIKey: MJJJLFOXPHSFDP-UHFFFAOYSA-N
• XLogP: 54.16
• TPSA: 152.93 Ų
• H-Bond Acceptors: 13
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3051.03
LogP ≤ 5	54.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-fluorobenzene;3-tert-butyl-5-chloropyridine;5-tert-butyl-2-chloropyridine;5-tert-butyl-2,3-dichloropyridine;1-tert-butyl-2,4-difluorobenzene;4-tert-butyl-1,2-difluorobenzene;5-tert-butyl-2,3-difluoropyridine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;bis(4-tert-butyl-2-fluoro-1-methylbenzene);3-tert-butyl-5-fluoropyridine;4-tert-butyl-2-fluoropyridine;5-tert-butyl-2-fluoropyridine;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-2,4,5-trifluorobenzene;5-tert-butyl-1,2,3-trifluorobenzene?

The IUPAC name of 5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-fluorobenzene;3-tert-butyl-5-chloropyridine;5-tert-butyl-2-chloropyridine;5-tert-butyl-2,3-dichloropyridine;1-tert-butyl-2,4-difluorobenzene;4-tert-butyl-1,2-difluorobenzene;5-tert-butyl-2,3-difluoropyridine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;bis(4-tert-butyl-2-fluoro-1-methylbenzene);3-tert-butyl-5-fluoropyridine;4-tert-butyl-2-fluoropyridine;5-tert-butyl-2-fluoropyridine;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-2,4,5-trifluorobenzene;5-tert-butyl-1,2,3-trifluorobenzene (CID 159583947) is 5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-fluorobenzene;3-tert-butyl-5-chloropyridine;5-tert-butyl-2-chloropyridine;5-tert-butyl-2,3-dichloropyridine;1-tert-butyl-2,4-difluorobenzene;4-tert-butyl-1,2-difluorobenzene;5-tert-butyl-2,3-difluoropyridine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;bis(4-tert-butyl-2-fluoro-1-methylbenzene);3-tert-butyl-5-fluoropyridine;4-tert-butyl-2-fluoropyridine;5-tert-butyl-2-fluoropyridine;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-2,4,5-trifluorobenzene;5-tert-butyl-1,2,3-trifluorobenzene.

What is the SMILES notation for 5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-fluorobenzene;3-tert-butyl-5-chloropyridine;5-tert-butyl-2-chloropyridine;5-tert-butyl-2,3-dichloropyridine;1-tert-butyl-2,4-difluorobenzene;4-tert-butyl-1,2-difluorobenzene;5-tert-butyl-2,3-difluoropyridine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;bis(4-tert-butyl-2-fluoro-1-methylbenzene);3-tert-butyl-5-fluoropyridine;4-tert-butyl-2-fluoropyridine;5-tert-butyl-2-fluoropyridine;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-2,4,5-trifluorobenzene;5-tert-butyl-1,2,3-trifluorobenzene?

The canonical SMILES for 5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-fluorobenzene;3-tert-butyl-5-chloropyridine;5-tert-butyl-2-chloropyridine;5-tert-butyl-2,3-dichloropyridine;1-tert-butyl-2,4-difluorobenzene;4-tert-butyl-1,2-difluorobenzene;5-tert-butyl-2,3-difluoropyridine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;bis(4-tert-butyl-2-fluoro-1-methylbenzene);3-tert-butyl-5-fluoropyridine;4-tert-butyl-2-fluoropyridine;5-tert-butyl-2-fluoropyridine;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-2,4,5-trifluorobenzene;5-tert-butyl-1,2,3-trifluorobenzene is CC(C)(C)c1cc(F)c(F)c(F)c1.CC(C)(C)c1cc(F)c(F)cc1F.CC(C)(C)c1ccc(Cl)nc1.CC(C)(C)c1ccc(F)c(Cl)c1.CC(C)(C)c1ccc(F)c(F)c1.CC(C)(C)c1ccc(F)cc1F.CC(C)(C)c1ccc(F)nc1.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1cccnc1.CC(C)(C)c1ccnc(F)c1.CC(C)(C)c1ccncc1.CC(C)(C)c1cnc(Cl)c(Cl)c1.CC(C)(C)c1cnc(F)c(F)c1.CC(C)(C)c1cncc(Cl)c1.CC(C)(C)c1cncc(F)c1.Cc1ccc(C(C)(C)C)cc1F.Cc1ccc(C(C)(C)C)cc1F.

What is the InChIKey of 5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-fluorobenzene;3-tert-butyl-5-chloropyridine;5-tert-butyl-2-chloropyridine;5-tert-butyl-2,3-dichloropyridine;1-tert-butyl-2,4-difluorobenzene;4-tert-butyl-1,2-difluorobenzene;5-tert-butyl-2,3-difluoropyridine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;bis(4-tert-butyl-2-fluoro-1-methylbenzene);3-tert-butyl-5-fluoropyridine;4-tert-butyl-2-fluoropyridine;5-tert-butyl-2-fluoropyridine;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-2,4,5-trifluorobenzene;5-tert-butyl-1,2,3-trifluorobenzene?

The InChIKey is MJJJLFOXPHSFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2.2C11H15F.C11H14O2.C10H12ClF.2C10H11F3.2C10H12F2.C9H11Cl2N.2C9H12ClN.C9H11F2N.3C9H12FN.2C9H13N/c1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;2*1-8-5-6-9(7-10(8)12)11(2,3)4;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-10(2,3)7-4-5-9(12)8(11)6-7;1-10(2,3)6-4-8(12)9(13)5-7(6)11;1-10(2,3)6-4-7(11)9(13)8(12)5-6;1-10(2,3)8-5-4-7(11)6-9(8)12;1-10(2,3)7-4-5-8(11)9(12)6-7;1-9(2,3)6-4-7(10)8(11)12-5-6;1-9(2,3)7-4-8(10)6-11-5-7;1-9(2,3)7-4-5-8(10)11-6-7;1-9(2,3)6-4-7(10)8(11)12-5-6;1-9(2,3)7-4-8(10)6-11-5-7;1-9(2,3)7-4-5-11-8(10)6-7;1-9(2,3)7-4-5-8(10)11-6-7;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8/h4-5,8H,6-7H2,1-3H3;2*5-7H,1-4H3;4-6H,7H2,1-3H3;4-6H,1-3H3;2*4-5H,1-3H3;2*4-6H,1-3H3;4-5H,1-3H3;2*4-6H,1-3H3;4-5H,1-3H3;3*4-6H,1-3H3;2*4-7H,1-3H3.

What are the key properties of 5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-fluorobenzene;3-tert-butyl-5-chloropyridine;5-tert-butyl-2-chloropyridine;5-tert-butyl-2,3-dichloropyridine;1-tert-butyl-2,4-difluorobenzene;4-tert-butyl-1,2-difluorobenzene;5-tert-butyl-2,3-difluoropyridine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;bis(4-tert-butyl-2-fluoro-1-methylbenzene);3-tert-butyl-5-fluoropyridine;4-tert-butyl-2-fluoropyridine;5-tert-butyl-2-fluoropyridine;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-2,4,5-trifluorobenzene;5-tert-butyl-1,2,3-trifluorobenzene?

5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-fluorobenzene;3-tert-butyl-5-chloropyridine;5-tert-butyl-2-chloropyridine;5-tert-butyl-2,3-dichloropyridine;1-tert-butyl-2,4-difluorobenzene;4-tert-butyl-1,2-difluorobenzene;5-tert-butyl-2,3-difluoropyridine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;bis(4-tert-butyl-2-fluoro-1-methylbenzene);3-tert-butyl-5-fluoropyridine;4-tert-butyl-2-fluoropyridine;5-tert-butyl-2-fluoropyridine;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-2,4,5-trifluorobenzene;5-tert-butyl-1,2,3-trifluorobenzene has a molecular weight of 3051.03 g/mol, XLogP of 54.16, 0 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2-chloro-1-fluorobenzene;3-tert-butyl-5-chloropyridine;5-tert-butyl-2-chloropyridine;5-tert-butyl-2,3-dichloropyridine;1-tert-butyl-2,4-difluorobenzene;4-tert-butyl-1,2-difluorobenzene;5-tert-butyl-2,3-difluoropyridine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;bis(4-tert-butyl-2-fluoro-1-methylbenzene);3-tert-butyl-5-fluoropyridine;4-tert-butyl-2-fluoropyridine;5-tert-butyl-2-fluoropyridine;3-tert-butylpyridine;4-tert-butylpyridine;1-tert-butyl-2,4,5-trifluorobenzene;5-tert-butyl-1,2,3-trifluorobenzene is sourced from PubChem (CID 159583947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).