1-(4-bromo-2-octoxyphenyl)ethanol

C16H25BrO2 — CID 102948186

IUPAC1-(4-bromo-2-octoxyphenyl)ethanol
SMILESCCCCCCCCOc1cc(Br)ccc1C(C)O
InChIInChI=1S/C16H25BrO2/c1-3-4-5-6-7-8-11-19-16-12-14(17)9-10-15(16)13(2)18/h9-10,12-13,18H,3-8,11H2,1-2H3
InChIKeyAVRZCTXWXATSNO-UHFFFAOYSA-N
MW329.28 g/mol
LogP5.24
Rot. Bonds9

About 1-(4-bromo-2-octoxyphenyl)ethanol

1-(4-bromo-2-octoxyphenyl)ethanol (PubChem CID 102948186) has the molecular formula C16H25BrO2 and a molecular weight of 329.28 g/mol. Its IUPAC name is 1-(4-bromo-2-octoxyphenyl)ethanol.

Molecular Properties

Compound Name1-(4-bromo-2-octoxyphenyl)ethanol
PubChem CID102948186
Molecular FormulaC16H25BrO2
Molecular Weight329.28 g/mol
Exact Mass328.10
IUPAC Name1-(4-bromo-2-octoxyphenyl)ethanol
SMILESCCCCCCCCOc1cc(Br)ccc1C(C)O
InChIInChI=1S/C16H25BrO2/c1-3-4-5-6-7-8-11-19-16-12-14(17)9-10-15(16)13(2)18/h9-10,12-13,18H,3-8,11H2,1-2H3
InChIKeyAVRZCTXWXATSNO-UHFFFAOYSA-N
XLogP5.24
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.28
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-2-nonoxyphenyl)ethanol
CID 63533540
(1R)-1-(5-bromo-2-nonoxyphenyl)ethanol
CID 63532943
(1S)-1-(5-bromo-2-nonoxyphenyl)ethanol
CID 78944591
(1R)-1-(4-bromo-2-heptoxyphenyl)ethanamine
CID 102946514
(1R)-1-(4-bromo-2-ethoxyphenyl)ethanol
CID 102948595
(1R)-1-(4-methyl-2-nonoxyphenyl)ethanol
CID 78947128
1-(2-heptoxy-4-methoxyphenyl)ethanol
CID 82001545
(1S)-1-(4-fluoro-2-pentoxyphenyl)ethanol
CID 78932382
(1S)-1-[4-bromo-2-(3-methylsulfonylpropoxy)phenyl]ethanol
CID 102948973
(1R)-1-[4-bromo-2-(3-phenoxypropoxy)phenyl]ethanol
CID 102948566
(1S)-1-(4-methoxy-2-pentoxyphenyl)ethanol
CID 82001094
(1R)-1-(2-nonoxyphenyl)ethanol
CID 78944592

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-octoxyphenyl)ethanol?
The IUPAC name of 1-(4-bromo-2-octoxyphenyl)ethanol (CID 102948186) is 1-(4-bromo-2-octoxyphenyl)ethanol.
What is the SMILES notation for 1-(4-bromo-2-octoxyphenyl)ethanol?
The canonical SMILES for 1-(4-bromo-2-octoxyphenyl)ethanol is CCCCCCCCOc1cc(Br)ccc1C(C)O.
What is the InChIKey of 1-(4-bromo-2-octoxyphenyl)ethanol?
The InChIKey is AVRZCTXWXATSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrO2/c1-3-4-5-6-7-8-11-19-16-12-14(17)9-10-15(16)13(2)18/h9-10,12-13,18H,3-8,11H2,1-2H3.
What are the key properties of 1-(4-bromo-2-octoxyphenyl)ethanol?
1-(4-bromo-2-octoxyphenyl)ethanol has a molecular weight of 329.28 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-octoxyphenyl)ethanol is sourced from PubChem (CID 102948186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).