1-bromo-4-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;1,3-difluoro-5-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene

C55H69BrClF2NO2 — CID 159206758

IUPAC1-bromo-4-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;1,3-difluoro-5-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene
SMILESCC(C)c1cc(F)cc(F)c1.CC(C)c1ccc(Br)cc1.CC(C)c1ccc([N+](=O)[O-])cc1.CC(C)c1cccc(Cl)c1.CC(C)c1ccccc1.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C10H14.C9H11Br.C9H11Cl.C9H10F2.C9H11NO2.C9H12/c1-8(2)10-6-4-9(3)5-7-10;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;1-6(2)7-3-8(10)5-9(11)4-7;1-7(2)8-3-5-9(6-4-8)10(11)12;1-8(2)9-6-4-3-5-7-9/h4-8H,1-3H3;2*3-7H,1-2H3;3-6H,1-2H3;3-7H,1-2H3;3-8H,1-2H3
InChIKeyKPZFUIALRBJKGM-UHFFFAOYSA-N
MW929.51 g/mol
LogP18.77
Rot. Bonds7

About 1-bromo-4-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;1,3-difluoro-5-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene

1-bromo-4-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;1,3-difluoro-5-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene (PubChem CID 159206758) has the molecular formula C55H69BrClF2NO2 and a molecular weight of 929.51 g/mol. Its IUPAC name is 1-bromo-4-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;1,3-difluoro-5-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-bromo-4-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;1,3-difluoro-5-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene
PubChem CID159206758
Molecular FormulaC55H69BrClF2NO2
Molecular Weight929.51 g/mol
Exact Mass927.42
IUPAC Name1-bromo-4-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;1,3-difluoro-5-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene
SMILESCC(C)c1cc(F)cc(F)c1.CC(C)c1ccc(Br)cc1.CC(C)c1ccc([N+](=O)[O-])cc1.CC(C)c1cccc(Cl)c1.CC(C)c1ccccc1.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C10H14.C9H11Br.C9H11Cl.C9H10F2.C9H11NO2.C9H12/c1-8(2)10-6-4-9(3)5-7-10;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;1-6(2)7-3-8(10)5-9(11)4-7;1-7(2)8-3-5-9(6-4-8)10(11)12;1-8(2)9-6-4-3-5-7-9/h4-8H,1-3H3;2*3-7H,1-2H3;3-6H,1-2H3;3-7H,1-2H3;3-8H,1-2H3
InChIKeyKPZFUIALRBJKGM-UHFFFAOYSA-N
XLogP18.77
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.51
LogP ≤ 518.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;1,3-difluoro-5-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene?
The IUPAC name of 1-bromo-4-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;1,3-difluoro-5-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene (CID 159206758) is 1-bromo-4-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;1,3-difluoro-5-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene.
What is the SMILES notation for 1-bromo-4-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;1,3-difluoro-5-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene?
The canonical SMILES for 1-bromo-4-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;1,3-difluoro-5-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene is CC(C)c1cc(F)cc(F)c1.CC(C)c1ccc(Br)cc1.CC(C)c1ccc([N+](=O)[O-])cc1.CC(C)c1cccc(Cl)c1.CC(C)c1ccccc1.Cc1ccc(C(C)C)cc1.
What is the InChIKey of 1-bromo-4-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;1,3-difluoro-5-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene?
The InChIKey is KPZFUIALRBJKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C9H11Br.C9H11Cl.C9H10F2.C9H11NO2.C9H12/c1-8(2)10-6-4-9(3)5-7-10;1-7(2)8-3-5-9(10)6-4-8;1-7(2)8-4-3-5-9(10)6-8;1-6(2)7-3-8(10)5-9(11)4-7;1-7(2)8-3-5-9(6-4-8)10(11)12;1-8(2)9-6-4-3-5-7-9/h4-8H,1-3H3;2*3-7H,1-2H3;3-6H,1-2H3;3-7H,1-2H3;3-8H,1-2H3.
What are the key properties of 1-bromo-4-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;1,3-difluoro-5-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene?
1-bromo-4-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;1,3-difluoro-5-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene has a molecular weight of 929.51 g/mol, XLogP of 18.77, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-propan-2-ylbenzene;1-chloro-3-propan-2-ylbenzene;cumene;1,3-difluoro-5-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-4-propan-2-ylbenzene is sourced from PubChem (CID 159206758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).