1-(1-bromoethyl)-4-[4-(1-bromoethyl)phenoxy]benzene

C16H16Br2O — CID 21417768

IUPAC1-(1-bromoethyl)-4-[4-(1-bromoethyl)phenoxy]benzene
SMILESCC(Br)c1ccc(Oc2ccc(C(C)Br)cc2)cc1
InChIInChI=1S/C16H16Br2O/c1-11(17)13-3-7-15(8-4-13)19-16-9-5-14(6-10-16)12(2)18/h3-12H,1-2H3
InChIKeySSHKLIVSPVCXJW-UHFFFAOYSA-N
MW384.11 g/mol
LogP6.39
Rot. Bonds4

About 1-(1-bromoethyl)-4-[4-(1-bromoethyl)phenoxy]benzene

1-(1-bromoethyl)-4-[4-(1-bromoethyl)phenoxy]benzene (PubChem CID 21417768) has the molecular formula C16H16Br2O and a molecular weight of 384.11 g/mol. Its IUPAC name is 1-(1-bromoethyl)-4-[4-(1-bromoethyl)phenoxy]benzene.

Molecular Properties

Compound Name1-(1-bromoethyl)-4-[4-(1-bromoethyl)phenoxy]benzene
PubChem CID21417768
Molecular FormulaC16H16Br2O
Molecular Weight384.11 g/mol
Exact Mass381.96
IUPAC Name1-(1-bromoethyl)-4-[4-(1-bromoethyl)phenoxy]benzene
SMILESCC(Br)c1ccc(Oc2ccc(C(C)Br)cc2)cc1
InChIInChI=1S/C16H16Br2O/c1-11(17)13-3-7-15(8-4-13)19-16-9-5-14(6-10-16)12(2)18/h3-12H,1-2H3
InChIKeySSHKLIVSPVCXJW-UHFFFAOYSA-N
XLogP6.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.11
LogP ≤ 56.39
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-[(1S)-1-bromoethyl]-4-propan-2-ylbenzene
CID 94675608
1-[4-[4-(1-hydroxy-2-methylpropyl)phenoxy]phenyl]-2-methylpropan-1-ol
CID 70467453
1-bromoethylbenzene
CID 11454
4-[1-[4-(4-aminophenoxy)phenyl]ethyl]aniline
CID 70667408
1-propan-2-yl-4-(4-propan-2-yloxyphenoxy)benzene
CID 126761972
1-[4-(4-propan-2-ylphenoxy)phenyl]ethanamine
CID 43109127
(1S)-1-[4-(4-methoxyphenoxy)phenyl]ethanol
CID 63372514
1-(1-chloroethyl)-4-phenoxybenzene
CID 18342950
1-(4-phenoxyphenyl)ethanol;hydrochloride
CID 67663526
1-ethyl-4-(4-propan-2-ylphenoxy)benzene
CID 66612955
1-(3,3-dimethylbutan-2-yl)-4-phenoxybenzene
CID 59819110
(1S)-N-methyl-1-(4-phenoxyphenyl)ethanamine
CID 67664030

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromoethyl)-4-[4-(1-bromoethyl)phenoxy]benzene?
The IUPAC name of 1-(1-bromoethyl)-4-[4-(1-bromoethyl)phenoxy]benzene (CID 21417768) is 1-(1-bromoethyl)-4-[4-(1-bromoethyl)phenoxy]benzene.
What is the SMILES notation for 1-(1-bromoethyl)-4-[4-(1-bromoethyl)phenoxy]benzene?
The canonical SMILES for 1-(1-bromoethyl)-4-[4-(1-bromoethyl)phenoxy]benzene is CC(Br)c1ccc(Oc2ccc(C(C)Br)cc2)cc1.
What is the InChIKey of 1-(1-bromoethyl)-4-[4-(1-bromoethyl)phenoxy]benzene?
The InChIKey is SSHKLIVSPVCXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2O/c1-11(17)13-3-7-15(8-4-13)19-16-9-5-14(6-10-16)12(2)18/h3-12H,1-2H3.
What are the key properties of 1-(1-bromoethyl)-4-[4-(1-bromoethyl)phenoxy]benzene?
1-(1-bromoethyl)-4-[4-(1-bromoethyl)phenoxy]benzene has a molecular weight of 384.11 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromoethyl)-4-[4-(1-bromoethyl)phenoxy]benzene is sourced from PubChem (CID 21417768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).