1-bromo-4-propan-2-ylbenzene;cumene;1-fluoro-4-propan-2-ylbenzene;3-methylbutylbenzene;1-methyl-2-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-propan-2-ylfuran;3-propan-2-ylpyridine;2-propan-2-ylthiophene

C100H137BrFNOS — CID 158749307

IUPAC1-bromo-4-propan-2-ylbenzene;cumene;1-fluoro-4-propan-2-ylbenzene;3-methylbutylbenzene;1-methyl-2-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-propan-2-ylfuran;3-propan-2-ylpyridine;2-propan-2-ylthiophene
SMILESCC(C)CCc1ccccc1.CC(C)c1ccc(Br)cc1.CC(C)c1ccc(F)cc1.CC(C)c1ccccc1.CC(C)c1cccnc1.CC(C)c1ccco1.CC(C)c1cccs1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccccc1C(C)C
InChIInChI=1S/C11H16.4C10H14.C9H11Br.C9H11F.C9H12.C8H11N.C7H10O.C7H10S/c1-10(2)8-9-11-6-4-3-5-7-11;3*1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-7-5-4-6-9(10)3;2*1-7(2)8-3-5-9(10)6-4-8;1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;2*1-6(2)7-4-3-5-8-7/h3-7,10H,8-9H2,1-2H3;4*4-8H,1-3H3;2*3-7H,1-2H3;3-8H,1-2H3;3-7H,1-2H3;2*3-6H,1-2H3
InChIKeyINGSGPDGIKYITO-UHFFFAOYSA-N
MW1500.17 g/mol
LogP32.56
Rot. Bonds13

About 1-bromo-4-propan-2-ylbenzene;cumene;1-fluoro-4-propan-2-ylbenzene;3-methylbutylbenzene;1-methyl-2-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-propan-2-ylfuran;3-propan-2-ylpyridine;2-propan-2-ylthiophene

1-bromo-4-propan-2-ylbenzene;cumene;1-fluoro-4-propan-2-ylbenzene;3-methylbutylbenzene;1-methyl-2-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-propan-2-ylfuran;3-propan-2-ylpyridine;2-propan-2-ylthiophene (PubChem CID 158749307) has the molecular formula C100H137BrFNOS and a molecular weight of 1500.17 g/mol. Its IUPAC name is 1-bromo-4-propan-2-ylbenzene;cumene;1-fluoro-4-propan-2-ylbenzene;3-methylbutylbenzene;1-methyl-2-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-propan-2-ylfuran;3-propan-2-ylpyridine;2-propan-2-ylthiophene.

Molecular Properties

Compound Name1-bromo-4-propan-2-ylbenzene;cumene;1-fluoro-4-propan-2-ylbenzene;3-methylbutylbenzene;1-methyl-2-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-propan-2-ylfuran;3-propan-2-ylpyridine;2-propan-2-ylthiophene
PubChem CID158749307
Molecular FormulaC100H137BrFNOS
Molecular Weight1500.17 g/mol
Exact Mass1497.96
IUPAC Name1-bromo-4-propan-2-ylbenzene;cumene;1-fluoro-4-propan-2-ylbenzene;3-methylbutylbenzene;1-methyl-2-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-propan-2-ylfuran;3-propan-2-ylpyridine;2-propan-2-ylthiophene
SMILESCC(C)CCc1ccccc1.CC(C)c1ccc(Br)cc1.CC(C)c1ccc(F)cc1.CC(C)c1ccccc1.CC(C)c1cccnc1.CC(C)c1ccco1.CC(C)c1cccs1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccccc1C(C)C
InChIInChI=1S/C11H16.4C10H14.C9H11Br.C9H11F.C9H12.C8H11N.C7H10O.C7H10S/c1-10(2)8-9-11-6-4-3-5-7-11;3*1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-7-5-4-6-9(10)3;2*1-7(2)8-3-5-9(10)6-4-8;1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;2*1-6(2)7-4-3-5-8-7/h3-7,10H,8-9H2,1-2H3;4*4-8H,1-3H3;2*3-7H,1-2H3;3-8H,1-2H3;3-7H,1-2H3;2*3-6H,1-2H3
InChIKeyINGSGPDGIKYITO-UHFFFAOYSA-N
XLogP32.56
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001500.17
LogP ≤ 532.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-bromo-4-propan-2-ylbenzene;cumene;1-fluoro-4-propan-2-ylbenzene;3-methylbutylbenzene;1-methyl-2-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-propan-2-ylfuran;3-propan-2-ylpyridine;2-propan-2-ylthiophene with MolForge

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Launch Full Analysis

Related Compounds

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methane;3-propan-2-ylpyridine;4-propan-2-ylpyridine
CID 177028413
N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-pyridin-3-ylpropanamide
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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-propan-2-ylbenzene;cumene;1-fluoro-4-propan-2-ylbenzene;3-methylbutylbenzene;1-methyl-2-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-propan-2-ylfuran;3-propan-2-ylpyridine;2-propan-2-ylthiophene?
The IUPAC name of 1-bromo-4-propan-2-ylbenzene;cumene;1-fluoro-4-propan-2-ylbenzene;3-methylbutylbenzene;1-methyl-2-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-propan-2-ylfuran;3-propan-2-ylpyridine;2-propan-2-ylthiophene (CID 158749307) is 1-bromo-4-propan-2-ylbenzene;cumene;1-fluoro-4-propan-2-ylbenzene;3-methylbutylbenzene;1-methyl-2-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-propan-2-ylfuran;3-propan-2-ylpyridine;2-propan-2-ylthiophene.
What is the SMILES notation for 1-bromo-4-propan-2-ylbenzene;cumene;1-fluoro-4-propan-2-ylbenzene;3-methylbutylbenzene;1-methyl-2-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-propan-2-ylfuran;3-propan-2-ylpyridine;2-propan-2-ylthiophene?
The canonical SMILES for 1-bromo-4-propan-2-ylbenzene;cumene;1-fluoro-4-propan-2-ylbenzene;3-methylbutylbenzene;1-methyl-2-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-propan-2-ylfuran;3-propan-2-ylpyridine;2-propan-2-ylthiophene is CC(C)CCc1ccccc1.CC(C)c1ccc(Br)cc1.CC(C)c1ccc(F)cc1.CC(C)c1ccccc1.CC(C)c1cccnc1.CC(C)c1ccco1.CC(C)c1cccs1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C(C)C)cc1.Cc1ccccc1C(C)C.
What is the InChIKey of 1-bromo-4-propan-2-ylbenzene;cumene;1-fluoro-4-propan-2-ylbenzene;3-methylbutylbenzene;1-methyl-2-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-propan-2-ylfuran;3-propan-2-ylpyridine;2-propan-2-ylthiophene?
The InChIKey is INGSGPDGIKYITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16.4C10H14.C9H11Br.C9H11F.C9H12.C8H11N.C7H10O.C7H10S/c1-10(2)8-9-11-6-4-3-5-7-11;3*1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-7-5-4-6-9(10)3;2*1-7(2)8-3-5-9(10)6-4-8;1-8(2)9-6-4-3-5-7-9;1-7(2)8-4-3-5-9-6-8;2*1-6(2)7-4-3-5-8-7/h3-7,10H,8-9H2,1-2H3;4*4-8H,1-3H3;2*3-7H,1-2H3;3-8H,1-2H3;3-7H,1-2H3;2*3-6H,1-2H3.
What are the key properties of 1-bromo-4-propan-2-ylbenzene;cumene;1-fluoro-4-propan-2-ylbenzene;3-methylbutylbenzene;1-methyl-2-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-propan-2-ylfuran;3-propan-2-ylpyridine;2-propan-2-ylthiophene?
1-bromo-4-propan-2-ylbenzene;cumene;1-fluoro-4-propan-2-ylbenzene;3-methylbutylbenzene;1-methyl-2-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-propan-2-ylfuran;3-propan-2-ylpyridine;2-propan-2-ylthiophene has a molecular weight of 1500.17 g/mol, XLogP of 32.56, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-propan-2-ylbenzene;cumene;1-fluoro-4-propan-2-ylbenzene;3-methylbutylbenzene;1-methyl-2-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-propan-2-ylfuran;3-propan-2-ylpyridine;2-propan-2-ylthiophene is sourced from PubChem (CID 158749307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).