1-[2-bromo-1-(1-phenylethoxy)ethyl]-4-chlorobenzene

C16H16BrClO — CID 62106906

IUPAC1-[2-bromo-1-(1-phenylethoxy)ethyl]-4-chlorobenzene
SMILESCC(OC(CBr)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C16H16BrClO/c1-12(13-5-3-2-4-6-13)19-16(11-17)14-7-9-15(18)10-8-14/h2-10,12,16H,11H2,1H3
InChIKeyHRSYHLPWDGNCKB-UHFFFAOYSA-N
MW339.66 g/mol
LogP5.55
Rot. Bonds5

About 1-[2-bromo-1-(1-phenylethoxy)ethyl]-4-chlorobenzene

1-[2-bromo-1-(1-phenylethoxy)ethyl]-4-chlorobenzene (PubChem CID 62106906) has the molecular formula C16H16BrClO and a molecular weight of 339.66 g/mol. Its IUPAC name is 1-[2-bromo-1-(1-phenylethoxy)ethyl]-4-chlorobenzene.

Molecular Properties

Compound Name1-[2-bromo-1-(1-phenylethoxy)ethyl]-4-chlorobenzene
PubChem CID62106906
Molecular FormulaC16H16BrClO
Molecular Weight339.66 g/mol
Exact Mass338.01
IUPAC Name1-[2-bromo-1-(1-phenylethoxy)ethyl]-4-chlorobenzene
SMILESCC(OC(CBr)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C16H16BrClO/c1-12(13-5-3-2-4-6-13)19-16(11-17)14-7-9-15(18)10-8-14/h2-10,12,16H,11H2,1H3
InChIKeyHRSYHLPWDGNCKB-UHFFFAOYSA-N
XLogP5.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.66
LogP ≤ 55.55
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-(2-bromo-1-butan-2-yloxyethyl)-4-chlorobenzene
CID 30612
1-chloro-4-(1-propan-2-yloxyethyl)benzene;ethane
CID 144923425
1-(2-bromo-1-ethoxyethyl)-4-chlorobenzene
CID 62113195
1-fluoro-4-[2-iodo-1-(1-phenylethoxy)ethyl]benzene
CID 114772880
1-chloro-4-(2-methyl-1-phenylpropyl)benzene
CID 22890486
1-[2-bromo-1-[2-bromo-1-(4-methylphenyl)ethoxy]ethyl]-4-methylbenzene
CID 71492886
1-(2-bromo-1-propan-2-yloxyethyl)-4-methylbenzene
CID 62113839
1-(2-bromo-1-octoxyethyl)-4-chlorobenzene
CID 63474414
2-bromo-N-(2-bromoethyl)-N-[(4-chlorophenyl)-phenylmethyl]ethanamine
CID 141251658
1-[(R)-bromo(phenyl)methyl]-4-chlorobenzene
CID 96642290
1-[(S)-bromo(phenyl)methyl]-4-chlorobenzene
CID 96642289
2-(2-fluorophenyl)-2-(1-phenylethoxy)ethanamine
CID 55019036

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-1-(1-phenylethoxy)ethyl]-4-chlorobenzene?
The IUPAC name of 1-[2-bromo-1-(1-phenylethoxy)ethyl]-4-chlorobenzene (CID 62106906) is 1-[2-bromo-1-(1-phenylethoxy)ethyl]-4-chlorobenzene.
What is the SMILES notation for 1-[2-bromo-1-(1-phenylethoxy)ethyl]-4-chlorobenzene?
The canonical SMILES for 1-[2-bromo-1-(1-phenylethoxy)ethyl]-4-chlorobenzene is CC(OC(CBr)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 1-[2-bromo-1-(1-phenylethoxy)ethyl]-4-chlorobenzene?
The InChIKey is HRSYHLPWDGNCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClO/c1-12(13-5-3-2-4-6-13)19-16(11-17)14-7-9-15(18)10-8-14/h2-10,12,16H,11H2,1H3.
What are the key properties of 1-[2-bromo-1-(1-phenylethoxy)ethyl]-4-chlorobenzene?
1-[2-bromo-1-(1-phenylethoxy)ethyl]-4-chlorobenzene has a molecular weight of 339.66 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-1-(1-phenylethoxy)ethyl]-4-chlorobenzene is sourced from PubChem (CID 62106906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).