1-(2-bromoethyl)-3-[3-(4-fluorophenoxy)propoxy]benzene

C17H18BrFO2 — CID 19755708

IUPAC1-(2-bromoethyl)-3-[3-(4-fluorophenoxy)propoxy]benzene
SMILESFc1ccc(OCCCOc2cccc(CCBr)c2)cc1
InChIInChI=1S/C17H18BrFO2/c18-10-9-14-3-1-4-17(13-14)21-12-2-11-20-16-7-5-15(19)6-8-16/h1,3-8,13H,2,9-12H2
InChIKeyDDAFWNZPZXOTPY-UHFFFAOYSA-N
MW353.23 g/mol
LogP4.61
Rot. Bonds8

About 1-(2-bromoethyl)-3-[3-(4-fluorophenoxy)propoxy]benzene

1-(2-bromoethyl)-3-[3-(4-fluorophenoxy)propoxy]benzene (PubChem CID 19755708) has the molecular formula C17H18BrFO2 and a molecular weight of 353.23 g/mol. Its IUPAC name is 1-(2-bromoethyl)-3-[3-(4-fluorophenoxy)propoxy]benzene.

Molecular Properties

Compound Name1-(2-bromoethyl)-3-[3-(4-fluorophenoxy)propoxy]benzene
PubChem CID19755708
Molecular FormulaC17H18BrFO2
Molecular Weight353.23 g/mol
Exact Mass352.05
IUPAC Name1-(2-bromoethyl)-3-[3-(4-fluorophenoxy)propoxy]benzene
SMILESFc1ccc(OCCCOc2cccc(CCBr)c2)cc1
InChIInChI=1S/C17H18BrFO2/c18-10-9-14-3-1-4-17(13-14)21-12-2-11-20-16-7-5-15(19)6-8-16/h1,3-8,13H,2,9-12H2
InChIKeyDDAFWNZPZXOTPY-UHFFFAOYSA-N
XLogP4.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-(4-fluorophenoxy)propoxy]phenyl]methanamine
CID 43254100
1-(bromomethyl)-3-[4-[3-(bromomethyl)phenoxy]butoxy]benzene
CID 71444905
1-(4-bromobutoxy)-3-(bromomethyl)benzene
CID 177328474
1-(5-bromopentoxy)-3-fluorobenzene
CID 14575315
(2R)-2-[3-[2-(4-fluorophenoxy)ethyl]phenoxy]propanamide
CID 97132336
4-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 22683551
2-[4-(2-bromoethoxy)phenyl]-N-(4-fluorophenyl)-N-[2-(3-phenylmethoxyphenyl)ethyl]acetamide
CID 20616513
1-(4-bromobutoxy)-3-ethylbenzene
CID 43165198
1-fluoro-4-[3-(6-phenylhexyl)phenoxy]benzene
CID 58531395
4-fluoro-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54796489
1-ethyl-3-(3-phenoxypropoxy)benzene
CID 64765118
1-fluoro-4-(3-propylphenoxy)benzene
CID 54416846

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-3-[3-(4-fluorophenoxy)propoxy]benzene?
The IUPAC name of 1-(2-bromoethyl)-3-[3-(4-fluorophenoxy)propoxy]benzene (CID 19755708) is 1-(2-bromoethyl)-3-[3-(4-fluorophenoxy)propoxy]benzene.
What is the SMILES notation for 1-(2-bromoethyl)-3-[3-(4-fluorophenoxy)propoxy]benzene?
The canonical SMILES for 1-(2-bromoethyl)-3-[3-(4-fluorophenoxy)propoxy]benzene is Fc1ccc(OCCCOc2cccc(CCBr)c2)cc1.
What is the InChIKey of 1-(2-bromoethyl)-3-[3-(4-fluorophenoxy)propoxy]benzene?
The InChIKey is DDAFWNZPZXOTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFO2/c18-10-9-14-3-1-4-17(13-14)21-12-2-11-20-16-7-5-15(19)6-8-16/h1,3-8,13H,2,9-12H2.
What are the key properties of 1-(2-bromoethyl)-3-[3-(4-fluorophenoxy)propoxy]benzene?
1-(2-bromoethyl)-3-[3-(4-fluorophenoxy)propoxy]benzene has a molecular weight of 353.23 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-3-[3-(4-fluorophenoxy)propoxy]benzene is sourced from PubChem (CID 19755708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).