1-bromo-3-[2-chloro-2-[4-(2-methylpropyl)phenyl]ethyl]benzene

C18H20BrCl — CID 63430706

IUPAC1-bromo-3-[2-chloro-2-[4-(2-methylpropyl)phenyl]ethyl]benzene
SMILESCC(C)Cc1ccc(C(Cl)Cc2cccc(Br)c2)cc1
InChIInChI=1S/C18H20BrCl/c1-13(2)10-14-6-8-16(9-7-14)18(20)12-15-4-3-5-17(19)11-15/h3-9,11,13,18H,10,12H2,1-2H3
InChIKeyPJGOVYDRKRIHCV-UHFFFAOYSA-N
MW351.72 g/mol
LogP6.17
Rot. Bonds5

About 1-bromo-3-[2-chloro-2-[4-(2-methylpropyl)phenyl]ethyl]benzene

1-bromo-3-[2-chloro-2-[4-(2-methylpropyl)phenyl]ethyl]benzene (PubChem CID 63430706) has the molecular formula C18H20BrCl and a molecular weight of 351.72 g/mol. Its IUPAC name is 1-bromo-3-[2-chloro-2-[4-(2-methylpropyl)phenyl]ethyl]benzene.

Molecular Properties

Compound Name1-bromo-3-[2-chloro-2-[4-(2-methylpropyl)phenyl]ethyl]benzene
PubChem CID63430706
Molecular FormulaC18H20BrCl
Molecular Weight351.72 g/mol
Exact Mass350.04
IUPAC Name1-bromo-3-[2-chloro-2-[4-(2-methylpropyl)phenyl]ethyl]benzene
SMILESCC(C)Cc1ccc(C(Cl)Cc2cccc(Br)c2)cc1
InChIInChI=1S/C18H20BrCl/c1-13(2)10-14-6-8-16(9-7-14)18(20)12-15-4-3-5-17(19)11-15/h3-9,11,13,18H,10,12H2,1-2H3
InChIKeyPJGOVYDRKRIHCV-UHFFFAOYSA-N
XLogP6.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.72
LogP ≤ 56.17
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-3-[2-chloro-2-(4-ethylphenyl)ethyl]benzene
CID 55198133
1-bromo-3-[2-chloro-2-(4-propan-2-yloxyphenyl)ethyl]benzene
CID 63432687
1-bromo-3-[2-(3-bromophenyl)-1-chloroethyl]benzene
CID 63542515
1-(1-chloro-3-methylbutyl)-4-(2-methylpropyl)benzene
CID 63430577
1-(1-chloropropyl)-4-(2-methylpropyl)benzene
CID 11745911
(4-bromophenyl)-[3-(2-methylpropyl)phenyl]methanamine
CID 116543839
2,4-dibromo-1-[2-(3-bromophenyl)-1-chloroethyl]benzene
CID 107957989
(1S)-1-(3-bromophenyl)-N-[[4-(2-methylpropyl)phenyl]methyl]ethanamine
CID 81382162
2-[2-(3-bromophenyl)-2-chloroethyl]naphthalene
CID 63520369
2-bromo-6-[1-chloro-2-(3-methylphenyl)ethyl]naphthalene
CID 115354481
N-[(3-bromophenyl)-[4-(2-methylpropyl)phenyl]methyl]ethanamine
CID 43488257
2-(3-bromophenyl)-1-(4-propan-2-ylphenyl)ethanamine
CID 60819321

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[2-chloro-2-[4-(2-methylpropyl)phenyl]ethyl]benzene?
The IUPAC name of 1-bromo-3-[2-chloro-2-[4-(2-methylpropyl)phenyl]ethyl]benzene (CID 63430706) is 1-bromo-3-[2-chloro-2-[4-(2-methylpropyl)phenyl]ethyl]benzene.
What is the SMILES notation for 1-bromo-3-[2-chloro-2-[4-(2-methylpropyl)phenyl]ethyl]benzene?
The canonical SMILES for 1-bromo-3-[2-chloro-2-[4-(2-methylpropyl)phenyl]ethyl]benzene is CC(C)Cc1ccc(C(Cl)Cc2cccc(Br)c2)cc1.
What is the InChIKey of 1-bromo-3-[2-chloro-2-[4-(2-methylpropyl)phenyl]ethyl]benzene?
The InChIKey is PJGOVYDRKRIHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrCl/c1-13(2)10-14-6-8-16(9-7-14)18(20)12-15-4-3-5-17(19)11-15/h3-9,11,13,18H,10,12H2,1-2H3.
What are the key properties of 1-bromo-3-[2-chloro-2-[4-(2-methylpropyl)phenyl]ethyl]benzene?
1-bromo-3-[2-chloro-2-[4-(2-methylpropyl)phenyl]ethyl]benzene has a molecular weight of 351.72 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[2-chloro-2-[4-(2-methylpropyl)phenyl]ethyl]benzene is sourced from PubChem (CID 63430706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).