1-bromo-3-[2-chloro-2-(4-propan-2-yloxyphenyl)ethyl]benzene

C17H18BrClO — CID 63432687

IUPAC1-bromo-3-[2-chloro-2-(4-propan-2-yloxyphenyl)ethyl]benzene
SMILESCC(C)Oc1ccc(C(Cl)Cc2cccc(Br)c2)cc1
InChIInChI=1S/C17H18BrClO/c1-12(2)20-16-8-6-14(7-9-16)17(19)11-13-4-3-5-15(18)10-13/h3-10,12,17H,11H2,1-2H3
InChIKeyNMLGJRKBDGTKJD-UHFFFAOYSA-N
MW353.69 g/mol
LogP5.76
Rot. Bonds5

About 1-bromo-3-[2-chloro-2-(4-propan-2-yloxyphenyl)ethyl]benzene

1-bromo-3-[2-chloro-2-(4-propan-2-yloxyphenyl)ethyl]benzene (PubChem CID 63432687) has the molecular formula C17H18BrClO and a molecular weight of 353.69 g/mol. Its IUPAC name is 1-bromo-3-[2-chloro-2-(4-propan-2-yloxyphenyl)ethyl]benzene.

Molecular Properties

Compound Name1-bromo-3-[2-chloro-2-(4-propan-2-yloxyphenyl)ethyl]benzene
PubChem CID63432687
Molecular FormulaC17H18BrClO
Molecular Weight353.69 g/mol
Exact Mass352.02
IUPAC Name1-bromo-3-[2-chloro-2-(4-propan-2-yloxyphenyl)ethyl]benzene
SMILESCC(C)Oc1ccc(C(Cl)Cc2cccc(Br)c2)cc1
InChIInChI=1S/C17H18BrClO/c1-12(2)20-16-8-6-14(7-9-16)17(19)11-13-4-3-5-15(18)10-13/h3-10,12,17H,11H2,1-2H3
InChIKeyNMLGJRKBDGTKJD-UHFFFAOYSA-N
XLogP5.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.69
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[1-chloro-2-(3-fluorophenyl)ethyl]-4-propan-2-yloxybenzene
CID 63432780
1-bromo-3-[2-chloro-2-[4-(2-methylpropyl)phenyl]ethyl]benzene
CID 63430706
1-bromo-3-[2-chloro-2-(4-ethylphenyl)ethyl]benzene
CID 55198133
1-bromo-3-[2-(3-bromophenyl)-1-chloroethyl]benzene
CID 63542515
1-[2-chloro-2-[4-(difluoromethoxy)phenyl]ethyl]-3-methoxybenzene
CID 63017955
1-[1-chloro-2-(4-methoxyphenyl)ethyl]-3-propan-2-yloxybenzene
CID 63520593
2-bromo-6-[1-chloro-2-(3-methylphenyl)ethyl]naphthalene
CID 115354481
2-(3-bromophenyl)-1-(4-methoxyphenyl)ethanamine
CID 60798720
2-(3-methylphenyl)-1-(4-propan-2-yloxyphenyl)ethanamine
CID 62389400
2-(3-bromophenyl)sulfanyl-1-(4-propan-2-yloxyphenyl)ethanol
CID 66158616
2,4-dibromo-1-[2-(3-bromophenyl)-1-chloroethyl]benzene
CID 107957989
2-[2-(3-bromophenyl)-2-chloroethyl]naphthalene
CID 63520369

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[2-chloro-2-(4-propan-2-yloxyphenyl)ethyl]benzene?
The IUPAC name of 1-bromo-3-[2-chloro-2-(4-propan-2-yloxyphenyl)ethyl]benzene (CID 63432687) is 1-bromo-3-[2-chloro-2-(4-propan-2-yloxyphenyl)ethyl]benzene.
What is the SMILES notation for 1-bromo-3-[2-chloro-2-(4-propan-2-yloxyphenyl)ethyl]benzene?
The canonical SMILES for 1-bromo-3-[2-chloro-2-(4-propan-2-yloxyphenyl)ethyl]benzene is CC(C)Oc1ccc(C(Cl)Cc2cccc(Br)c2)cc1.
What is the InChIKey of 1-bromo-3-[2-chloro-2-(4-propan-2-yloxyphenyl)ethyl]benzene?
The InChIKey is NMLGJRKBDGTKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClO/c1-12(2)20-16-8-6-14(7-9-16)17(19)11-13-4-3-5-15(18)10-13/h3-10,12,17H,11H2,1-2H3.
What are the key properties of 1-bromo-3-[2-chloro-2-(4-propan-2-yloxyphenyl)ethyl]benzene?
1-bromo-3-[2-chloro-2-(4-propan-2-yloxyphenyl)ethyl]benzene has a molecular weight of 353.69 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[2-chloro-2-(4-propan-2-yloxyphenyl)ethyl]benzene is sourced from PubChem (CID 63432687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).