1-bromo-2-(1-chloro-4-phenoxybutan-2-yl)benzene

C16H16BrClO — CID 79454248

IUPAC1-bromo-2-(1-chloro-4-phenoxybutan-2-yl)benzene
SMILESClCC(CCOc1ccccc1)c1ccccc1Br
InChIInChI=1S/C16H16BrClO/c17-16-9-5-4-8-15(16)13(12-18)10-11-19-14-6-2-1-3-7-14/h1-9,13H,10-12H2
InChIKeyFGDAVGASQVANGE-UHFFFAOYSA-N
MW339.66 g/mol
LogP5.24
Rot. Bonds6

About 1-bromo-2-(1-chloro-4-phenoxybutan-2-yl)benzene

1-bromo-2-(1-chloro-4-phenoxybutan-2-yl)benzene (PubChem CID 79454248) has the molecular formula C16H16BrClO and a molecular weight of 339.66 g/mol. Its IUPAC name is 1-bromo-2-(1-chloro-4-phenoxybutan-2-yl)benzene.

Molecular Properties

Compound Name1-bromo-2-(1-chloro-4-phenoxybutan-2-yl)benzene
PubChem CID79454248
Molecular FormulaC16H16BrClO
Molecular Weight339.66 g/mol
Exact Mass338.01
IUPAC Name1-bromo-2-(1-chloro-4-phenoxybutan-2-yl)benzene
SMILESClCC(CCOc1ccccc1)c1ccccc1Br
InChIInChI=1S/C16H16BrClO/c17-16-9-5-4-8-15(16)13(12-18)10-11-19-14-6-2-1-3-7-14/h1-9,13H,10-12H2
InChIKeyFGDAVGASQVANGE-UHFFFAOYSA-N
XLogP5.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.66
LogP ≤ 55.24
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

2-(2-bromophenyl)-N-methyl-4-phenoxybutan-1-amine
CID 79449002
2-(2-bromophenyl)-5-phenoxypentan-1-amine
CID 79449306
2-(2-bromophenyl)-4-(4-methoxyphenoxy)butan-1-amine
CID 79436772
1-bromo-2-[2-(chloromethyl)-4-phenoxybutyl]benzene
CID 66049907
1-[1-chloro-4-(4-methoxyphenoxy)butan-2-yl]-2-methylbenzene
CID 79424449
1-[4-chloro-3-(2-fluorophenyl)butoxy]-4-methoxybenzene
CID 79438142
1-bromo-2-(1-chloro-3-phenylmethoxypropan-2-yl)benzene
CID 102941003
N-[(1R)-1-(2-bromophenyl)ethyl]-3-phenoxypropan-1-amine
CID 81383584
1-(2-bromophenyl)-4-phenoxybutan-2-ol
CID 60798661
ethoxybenzene;propoxybenzene
CID 67747691
1,5-diphenoxypentan-3-ol
CID 5314309
1-(4-bromo-3-chloro-2-fluorophenyl)-3-phenoxypropan-1-amine
CID 106762218

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(1-chloro-4-phenoxybutan-2-yl)benzene?
The IUPAC name of 1-bromo-2-(1-chloro-4-phenoxybutan-2-yl)benzene (CID 79454248) is 1-bromo-2-(1-chloro-4-phenoxybutan-2-yl)benzene.
What is the SMILES notation for 1-bromo-2-(1-chloro-4-phenoxybutan-2-yl)benzene?
The canonical SMILES for 1-bromo-2-(1-chloro-4-phenoxybutan-2-yl)benzene is ClCC(CCOc1ccccc1)c1ccccc1Br.
What is the InChIKey of 1-bromo-2-(1-chloro-4-phenoxybutan-2-yl)benzene?
The InChIKey is FGDAVGASQVANGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClO/c17-16-9-5-4-8-15(16)13(12-18)10-11-19-14-6-2-1-3-7-14/h1-9,13H,10-12H2.
What are the key properties of 1-bromo-2-(1-chloro-4-phenoxybutan-2-yl)benzene?
1-bromo-2-(1-chloro-4-phenoxybutan-2-yl)benzene has a molecular weight of 339.66 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(1-chloro-4-phenoxybutan-2-yl)benzene is sourced from PubChem (CID 79454248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).