1-bromo-2-[1-(4-tert-butylphenyl)-3-chloropropan-2-yl]benzene

C19H22BrCl — CID 79438087

IUPAC1-bromo-2-[1-(4-tert-butylphenyl)-3-chloropropan-2-yl]benzene
SMILESCC(C)(C)c1ccc(CC(CCl)c2ccccc2Br)cc1
InChIInChI=1S/C19H22BrCl/c1-19(2,3)16-10-8-14(9-11-16)12-15(13-21)17-6-4-5-7-18(17)20/h4-11,15H,12-13H2,1-3H3
InChIKeyOTNUZCSHTRUKEZ-UHFFFAOYSA-N
MW365.74 g/mol
LogP6.31
Rot. Bonds4

About 1-bromo-2-[1-(4-tert-butylphenyl)-3-chloropropan-2-yl]benzene

1-bromo-2-[1-(4-tert-butylphenyl)-3-chloropropan-2-yl]benzene (PubChem CID 79438087) has the molecular formula C19H22BrCl and a molecular weight of 365.74 g/mol. Its IUPAC name is 1-bromo-2-[1-(4-tert-butylphenyl)-3-chloropropan-2-yl]benzene.

Molecular Properties

Compound Name1-bromo-2-[1-(4-tert-butylphenyl)-3-chloropropan-2-yl]benzene
PubChem CID79438087
Molecular FormulaC19H22BrCl
Molecular Weight365.74 g/mol
Exact Mass364.06
IUPAC Name1-bromo-2-[1-(4-tert-butylphenyl)-3-chloropropan-2-yl]benzene
SMILESCC(C)(C)c1ccc(CC(CCl)c2ccccc2Br)cc1
InChIInChI=1S/C19H22BrCl/c1-19(2,3)16-10-8-14(9-11-16)12-15(13-21)17-6-4-5-7-18(17)20/h4-11,15H,12-13H2,1-3H3
InChIKeyOTNUZCSHTRUKEZ-UHFFFAOYSA-N
XLogP6.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.74
LogP ≤ 56.31
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-bromo-2-[1-chloro-3-(3-chlorophenyl)propan-2-yl]benzene
CID 79454332
1-bromo-2-[1-bromo-3-(4-chlorophenyl)propan-2-yl]benzene
CID 79454411
1-(3-bromo-2-fluorophenyl)-2-(4-tert-butylphenyl)ethanol
CID 107954002
1-bromo-2-[1-bromo-3-(4-propan-2-ylphenyl)propan-2-yl]benzene
CID 79454413
1-bromo-2-(1-chloro-4-methylsulfonylbutan-2-yl)benzene
CID 79454715
(2S)-2-(2-bromophenyl)-3-phenylpropan-1-ol
CID 86333738
1-bromo-2-[2-(2-bromophenyl)-3-chloropropyl]-4-fluorobenzene
CID 79454251
1-bromo-2-[(4-tert-butylphenyl)methyl]benzene
CID 171716628
1-bromo-2-(1-chloro-3-phenylmethoxypropan-2-yl)benzene
CID 102941003
(2S)-2-[(4-tert-butylphenyl)methyl]-3-chloropropan-1-ol
CID 15767040
N-[(2-bromophenyl)-(4-tert-butylphenyl)methyl]ethanamine
CID 43491265
2-(4-tert-butylphenyl)-1-(2,5-dibromophenyl)ethanamine
CID 115842956

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[1-(4-tert-butylphenyl)-3-chloropropan-2-yl]benzene?
The IUPAC name of 1-bromo-2-[1-(4-tert-butylphenyl)-3-chloropropan-2-yl]benzene (CID 79438087) is 1-bromo-2-[1-(4-tert-butylphenyl)-3-chloropropan-2-yl]benzene.
What is the SMILES notation for 1-bromo-2-[1-(4-tert-butylphenyl)-3-chloropropan-2-yl]benzene?
The canonical SMILES for 1-bromo-2-[1-(4-tert-butylphenyl)-3-chloropropan-2-yl]benzene is CC(C)(C)c1ccc(CC(CCl)c2ccccc2Br)cc1.
What is the InChIKey of 1-bromo-2-[1-(4-tert-butylphenyl)-3-chloropropan-2-yl]benzene?
The InChIKey is OTNUZCSHTRUKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrCl/c1-19(2,3)16-10-8-14(9-11-16)12-15(13-21)17-6-4-5-7-18(17)20/h4-11,15H,12-13H2,1-3H3.
What are the key properties of 1-bromo-2-[1-(4-tert-butylphenyl)-3-chloropropan-2-yl]benzene?
1-bromo-2-[1-(4-tert-butylphenyl)-3-chloropropan-2-yl]benzene has a molecular weight of 365.74 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[1-(4-tert-butylphenyl)-3-chloropropan-2-yl]benzene is sourced from PubChem (CID 79438087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).