1-bromo-4-[1-chloro-2-(chloromethyl)-4-phenoxybutan-2-yl]benzene

C17H17BrCl2O — CID 79444718

IUPAC1-bromo-4-[1-chloro-2-(chloromethyl)-4-phenoxybutan-2-yl]benzene
SMILESClCC(CCl)(CCOc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrCl2O/c18-15-8-6-14(7-9-15)17(12-19,13-20)10-11-21-16-4-2-1-3-5-16/h1-9H,10-13H2
InChIKeyJJMMVQNUQIZKBI-UHFFFAOYSA-N
MW388.13 g/mol
LogP5.63
Rot. Bonds7

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

1-bromo-4-[1-chloro-2-(chloromethyl)-4-phenoxybutan-2-yl]benzene (PubChem CID 79444718) has the molecular formula C17H17BrCl2O and a molecular weight of 388.13 g/mol. Its IUPAC name is 1-bromo-4-[1-chloro-2-(chloromethyl)-4-phenoxybutan-2-yl]benzene.

Molecular Properties

Compound Name1-bromo-4-[1-chloro-2-(chloromethyl)-4-phenoxybutan-2-yl]benzene
PubChem CID79444718
Molecular FormulaC17H17BrCl2O
Molecular Weight388.13 g/mol
Exact Mass385.98
IUPAC Name1-bromo-4-[1-chloro-2-(chloromethyl)-4-phenoxybutan-2-yl]benzene
SMILESClCC(CCl)(CCOc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrCl2O/c18-15-8-6-14(7-9-15)17(12-19,13-20)10-11-21-16-4-2-1-3-5-16/h1-9H,10-13H2
InChIKeyJJMMVQNUQIZKBI-UHFFFAOYSA-N
XLogP5.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.13
LogP ≤ 55.63
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-bromo-4-[4-chloro-3-(chloromethyl)-3-phenylbutoxy]benzene
CID 79446583
2-(4-bromophenyl)-2-(2-phenoxyethyl)propane-1,3-diol
CID 79445508
1-bromo-4-[1-chloro-2-(chloromethyl)heptan-2-yl]benzene
CID 79453081
3,3-bis(chloromethyl)hexoxybenzene
CID 79447958
1-bromo-4-(3,3,3-trifluoropropoxy)benzene
CID 22913802
1-bromo-4-[2-(4-tert-butylphenoxy)ethoxy]benzene
CID 60627963
2,2-dichloro-4-phenoxybutanal
CID 54066473
1-bromo-4-[4-tert-butylsulfanyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene
CID 114271575
N-[2-(4-bromophenoxy)ethyl]-2-chloro-1-phenylethanamine
CID 65025979
2-(4-bromophenoxy)-N-(3-phenoxypropyl)acetamide
CID 9245994
1-bromo-4-[4-tert-butylsulfonyl-1-chloro-2-(chloromethyl)butan-2-yl]benzene
CID 106734886
4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[1-chloro-2-(chloromethyl)-4-phenoxybutan-2-yl]benzene?
The IUPAC name of 1-bromo-4-[1-chloro-2-(chloromethyl)-4-phenoxybutan-2-yl]benzene (CID 79444718) is 1-bromo-4-[1-chloro-2-(chloromethyl)-4-phenoxybutan-2-yl]benzene.
What is the SMILES notation for 1-bromo-4-[1-chloro-2-(chloromethyl)-4-phenoxybutan-2-yl]benzene?
The canonical SMILES for 1-bromo-4-[1-chloro-2-(chloromethyl)-4-phenoxybutan-2-yl]benzene is ClCC(CCl)(CCOc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[1-chloro-2-(chloromethyl)-4-phenoxybutan-2-yl]benzene?
The InChIKey is JJMMVQNUQIZKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrCl2O/c18-15-8-6-14(7-9-15)17(12-19,13-20)10-11-21-16-4-2-1-3-5-16/h1-9H,10-13H2.
What are the key properties of 1-bromo-4-[1-chloro-2-(chloromethyl)-4-phenoxybutan-2-yl]benzene?
1-bromo-4-[1-chloro-2-(chloromethyl)-4-phenoxybutan-2-yl]benzene has a molecular weight of 388.13 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[1-chloro-2-(chloromethyl)-4-phenoxybutan-2-yl]benzene is sourced from PubChem (CID 79444718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).