1-(2-bromo-1-octan-2-yloxyethyl)-4-fluorobenzene

C16H24BrFO — CID 63474589

IUPAC1-(2-bromo-1-octan-2-yloxyethyl)-4-fluorobenzene
SMILESCCCCCCC(C)OC(CBr)c1ccc(F)cc1
InChIInChI=1S/C16H24BrFO/c1-3-4-5-6-7-13(2)19-16(12-17)14-8-10-15(18)11-9-14/h8-11,13,16H,3-7,12H2,1-2H3
InChIKeyIIMCXJUPIBXMAF-UHFFFAOYSA-N
MW331.27 g/mol
LogP5.64
Rot. Bonds9

About 1-(2-bromo-1-octan-2-yloxyethyl)-4-fluorobenzene

1-(2-bromo-1-octan-2-yloxyethyl)-4-fluorobenzene (PubChem CID 63474589) has the molecular formula C16H24BrFO and a molecular weight of 331.27 g/mol. Its IUPAC name is 1-(2-bromo-1-octan-2-yloxyethyl)-4-fluorobenzene.

Molecular Properties

Compound Name1-(2-bromo-1-octan-2-yloxyethyl)-4-fluorobenzene
PubChem CID63474589
Molecular FormulaC16H24BrFO
Molecular Weight331.27 g/mol
Exact Mass330.10
IUPAC Name1-(2-bromo-1-octan-2-yloxyethyl)-4-fluorobenzene
SMILESCCCCCCC(C)OC(CBr)c1ccc(F)cc1
InChIInChI=1S/C16H24BrFO/c1-3-4-5-6-7-13(2)19-16(12-17)14-8-10-15(18)11-9-14/h8-11,13,16H,3-7,12H2,1-2H3
InChIKeyIIMCXJUPIBXMAF-UHFFFAOYSA-N
XLogP5.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.27
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1-[2-bromo-1-(1-ethoxypropan-2-yloxy)ethyl]-4-fluorobenzene
CID 103490073
1-(4-fluorophenyl)-1-octan-2-yloxybutan-2-amine
CID 63461188
2-(4-bromophenyl)-2-octan-2-yloxyethanamine
CID 55193958
1-(1-bromododecyl)-4-fluorobenzene
CID 65427740
2-(3-fluorophenyl)-2-octan-2-yloxyethanamine
CID 55020696
1-(4-fluorophenyl)dodecan-1-ol
CID 65426373
1-(1-bromohexyl)-4-fluorobenzene
CID 63439344
1-(1-bromohexan-2-yl)-4-fluorobenzene
CID 79435039
2-(4-methoxyphenyl)-N-methyl-2-octan-2-yloxyethanamine
CID 62108868
1-(1-chlorododecan-2-yl)-4-fluorobenzene
CID 79437415
1-decan-2-yloxyethylbenzene
CID 102455455
1-(4-fluorophenyl)undecylhydrazine
CID 105192861

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-1-octan-2-yloxyethyl)-4-fluorobenzene?
The IUPAC name of 1-(2-bromo-1-octan-2-yloxyethyl)-4-fluorobenzene (CID 63474589) is 1-(2-bromo-1-octan-2-yloxyethyl)-4-fluorobenzene.
What is the SMILES notation for 1-(2-bromo-1-octan-2-yloxyethyl)-4-fluorobenzene?
The canonical SMILES for 1-(2-bromo-1-octan-2-yloxyethyl)-4-fluorobenzene is CCCCCCC(C)OC(CBr)c1ccc(F)cc1.
What is the InChIKey of 1-(2-bromo-1-octan-2-yloxyethyl)-4-fluorobenzene?
The InChIKey is IIMCXJUPIBXMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrFO/c1-3-4-5-6-7-13(2)19-16(12-17)14-8-10-15(18)11-9-14/h8-11,13,16H,3-7,12H2,1-2H3.
What are the key properties of 1-(2-bromo-1-octan-2-yloxyethyl)-4-fluorobenzene?
1-(2-bromo-1-octan-2-yloxyethyl)-4-fluorobenzene has a molecular weight of 331.27 g/mol, XLogP of 5.64, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-1-octan-2-yloxyethyl)-4-fluorobenzene is sourced from PubChem (CID 63474589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).