1-[bromo-(2,2-dimethylcyclopropyl)methyl]-4-phenylbenzene

C18H19Br — CID 107002682

IUPAC1-[bromo-(2,2-dimethylcyclopropyl)methyl]-4-phenylbenzene
SMILESCC1(C)CC1C(Br)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H19Br/c1-18(2)12-16(18)17(19)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11,16-17H,12H2,1-2H3
InChIKeyVJMIBXOSRIDPAE-UHFFFAOYSA-N
MW315.25 g/mol
LogP5.84
Rot. Bonds3

About 1-[bromo-(2,2-dimethylcyclopropyl)methyl]-4-phenylbenzene

1-[bromo-(2,2-dimethylcyclopropyl)methyl]-4-phenylbenzene (PubChem CID 107002682) has the molecular formula C18H19Br and a molecular weight of 315.25 g/mol. Its IUPAC name is 1-[bromo-(2,2-dimethylcyclopropyl)methyl]-4-phenylbenzene.

Molecular Properties

Compound Name1-[bromo-(2,2-dimethylcyclopropyl)methyl]-4-phenylbenzene
PubChem CID107002682
Molecular FormulaC18H19Br
Molecular Weight315.25 g/mol
Exact Mass314.07
IUPAC Name1-[bromo-(2,2-dimethylcyclopropyl)methyl]-4-phenylbenzene
SMILESCC1(C)CC1C(Br)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H19Br/c1-18(2)12-16(18)17(19)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11,16-17H,12H2,1-2H3
InChIKeyVJMIBXOSRIDPAE-UHFFFAOYSA-N
XLogP5.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.25
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(2,2-dimethylcyclopropyl)methyl]-4-phenylbenzene?
The IUPAC name of 1-[bromo-(2,2-dimethylcyclopropyl)methyl]-4-phenylbenzene (CID 107002682) is 1-[bromo-(2,2-dimethylcyclopropyl)methyl]-4-phenylbenzene.
What is the SMILES notation for 1-[bromo-(2,2-dimethylcyclopropyl)methyl]-4-phenylbenzene?
The canonical SMILES for 1-[bromo-(2,2-dimethylcyclopropyl)methyl]-4-phenylbenzene is CC1(C)CC1C(Br)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-[bromo-(2,2-dimethylcyclopropyl)methyl]-4-phenylbenzene?
The InChIKey is VJMIBXOSRIDPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Br/c1-18(2)12-16(18)17(19)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11,16-17H,12H2,1-2H3.
What are the key properties of 1-[bromo-(2,2-dimethylcyclopropyl)methyl]-4-phenylbenzene?
1-[bromo-(2,2-dimethylcyclopropyl)methyl]-4-phenylbenzene has a molecular weight of 315.25 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(2,2-dimethylcyclopropyl)methyl]-4-phenylbenzene is sourced from PubChem (CID 107002682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).