1-[bromo-(4-tert-butylphenyl)methyl]-4-propan-2-ylbenzene

C20H25Br — CID 63439847

IUPAC1-[bromo-(4-tert-butylphenyl)methyl]-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(C(Br)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H25Br/c1-14(2)15-6-8-16(9-7-15)19(21)17-10-12-18(13-11-17)20(3,4)5/h6-14,19H,1-5H3
InChIKeyASVHKFKBCFSRQM-UHFFFAOYSA-N
MW345.32 g/mol
LogP6.59
Rot. Bonds3

About 1-[bromo-(4-tert-butylphenyl)methyl]-4-propan-2-ylbenzene

1-[bromo-(4-tert-butylphenyl)methyl]-4-propan-2-ylbenzene (PubChem CID 63439847) has the molecular formula C20H25Br and a molecular weight of 345.32 g/mol. Its IUPAC name is 1-[bromo-(4-tert-butylphenyl)methyl]-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-[bromo-(4-tert-butylphenyl)methyl]-4-propan-2-ylbenzene
PubChem CID63439847
Molecular FormulaC20H25Br
Molecular Weight345.32 g/mol
Exact Mass344.11
IUPAC Name1-[bromo-(4-tert-butylphenyl)methyl]-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(C(Br)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C20H25Br/c1-14(2)15-6-8-16(9-7-15)19(21)17-10-12-18(13-11-17)20(3,4)5/h6-14,19H,1-5H3
InChIKeyASVHKFKBCFSRQM-UHFFFAOYSA-N
XLogP6.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.32
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-4-(4-propan-2-ylphenyl)benzene;ethane
CID 159065709
1-tert-butyl-4-[chloro-(4-propan-2-ylphenyl)methyl]benzene
CID 63431525
4-N-(4-tert-butylphenyl)-1-N,1-N,4-N-tris(4-propan-2-ylphenyl)benzene-1,4-diamine
CID 172537053
4-tert-butyl-N,N-dimethylaniline;N,N-dimethyl-4-propan-2-ylaniline
CID 159098824
1-(4-tert-butylphenyl)sulfonyl-4-propan-2-ylbenzene
CID 57430781
1-[(1S)-1-bromoethyl]-4-propan-2-ylbenzene
CID 94675608
2-(4-propan-2-ylphenyl)propan-2-ol
CID 18935
2-(4-propan-2-ylphenyl)propan-2-amine;hydrochloride
CID 122163896
1-[bromo-(4-propan-2-yloxyphenyl)methyl]-4-propan-2-ylbenzene
CID 63441254
1-[bromo-(4-tert-butylphenyl)methyl]-2-chloro-4-methylbenzene
CID 106863049
1-tert-butyl-4-[3-(4-propan-2-ylphenyl)cyclopentyl]benzene
CID 58371806
(1R)-1-(4-tert-butylphenyl)ethanol
CID 6990572

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(4-tert-butylphenyl)methyl]-4-propan-2-ylbenzene?
The IUPAC name of 1-[bromo-(4-tert-butylphenyl)methyl]-4-propan-2-ylbenzene (CID 63439847) is 1-[bromo-(4-tert-butylphenyl)methyl]-4-propan-2-ylbenzene.
What is the SMILES notation for 1-[bromo-(4-tert-butylphenyl)methyl]-4-propan-2-ylbenzene?
The canonical SMILES for 1-[bromo-(4-tert-butylphenyl)methyl]-4-propan-2-ylbenzene is CC(C)c1ccc(C(Br)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-[bromo-(4-tert-butylphenyl)methyl]-4-propan-2-ylbenzene?
The InChIKey is ASVHKFKBCFSRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Br/c1-14(2)15-6-8-16(9-7-15)19(21)17-10-12-18(13-11-17)20(3,4)5/h6-14,19H,1-5H3.
What are the key properties of 1-[bromo-(4-tert-butylphenyl)methyl]-4-propan-2-ylbenzene?
1-[bromo-(4-tert-butylphenyl)methyl]-4-propan-2-ylbenzene has a molecular weight of 345.32 g/mol, XLogP of 6.59, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(4-tert-butylphenyl)methyl]-4-propan-2-ylbenzene is sourced from PubChem (CID 63439847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).