1-(4-bromophenyl)-1-(2-fluoro-4-octoxyphenyl)ethanol

C22H28BrFO2 — CID 161234858

IUPAC1-(4-bromophenyl)-1-(2-fluoro-4-octoxyphenyl)ethanol
SMILESCCCCCCCCOc1ccc(C(C)(O)c2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C22H28BrFO2/c1-3-4-5-6-7-8-15-26-19-13-14-20(21(24)16-19)22(2,25)17-9-11-18(23)12-10-17/h9-14,16,25H,3-8,15H2,1-2H3
InChIKeyUZFUTSMEDXUZSI-UHFFFAOYSA-N
MW423.37 g/mol
LogP6.58
Rot. Bonds10

About 1-(4-bromophenyl)-1-(2-fluoro-4-octoxyphenyl)ethanol

1-(4-bromophenyl)-1-(2-fluoro-4-octoxyphenyl)ethanol (PubChem CID 161234858) has the molecular formula C22H28BrFO2 and a molecular weight of 423.37 g/mol. Its IUPAC name is 1-(4-bromophenyl)-1-(2-fluoro-4-octoxyphenyl)ethanol.

Molecular Properties

Compound Name1-(4-bromophenyl)-1-(2-fluoro-4-octoxyphenyl)ethanol
PubChem CID161234858
Molecular FormulaC22H28BrFO2
Molecular Weight423.37 g/mol
Exact Mass422.13
IUPAC Name1-(4-bromophenyl)-1-(2-fluoro-4-octoxyphenyl)ethanol
SMILESCCCCCCCCOc1ccc(C(C)(O)c2ccc(Br)cc2)c(F)c1
InChIInChI=1S/C22H28BrFO2/c1-3-4-5-6-7-8-15-26-19-13-14-20(21(24)16-19)22(2,25)17-9-11-18(23)12-10-17/h9-14,16,25H,3-8,15H2,1-2H3
InChIKeyUZFUTSMEDXUZSI-UHFFFAOYSA-N
XLogP6.58
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.37
LogP ≤ 56.58
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

4-Bromo-4'-methoxybiphenyl
CID 4034005
2-(2-Bromobenzyl)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10310476
Benzene, 4-((2-(4-bromophenyl)-2-methylpropoxy)methyl)-1-fluoro-2-phenoxy-
CID 3068482
1-[4-(4-Bromophenoxy)phenyl]ethan-1-ol
CID 43506431
4-Bromo-4'-(pentyloxy)-1,1'-biphenyl
CID 2801388
1-Bromo-4-(4-octoxyphenyl)benzene
CID 2801787
(E)-2-(4-ethoxyphenyl)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
CID 46202838
[4-(3-Bromobenzyloxy)phenyl](cyclopropyl)methanol
CID 50906468
[4-(4-Bromobenzyloxy)phenyl](cyclopropyl)methanol
CID 50906679
2-(5-Bromo-2-fluoro-4-methoxyphenyl)propan-2-ol
CID 68031568
(1S)-1-(4-fluorophenyl)-1-(4-methoxyphenyl)ethanol
CID 93324900
2-(3-Bromo-4-(4-fluoro-2,6-dimethylphenoxy)phenyl)propan-2-ol
CID 132010847

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-1-(2-fluoro-4-octoxyphenyl)ethanol?
The IUPAC name of 1-(4-bromophenyl)-1-(2-fluoro-4-octoxyphenyl)ethanol (CID 161234858) is 1-(4-bromophenyl)-1-(2-fluoro-4-octoxyphenyl)ethanol.
What is the SMILES notation for 1-(4-bromophenyl)-1-(2-fluoro-4-octoxyphenyl)ethanol?
The canonical SMILES for 1-(4-bromophenyl)-1-(2-fluoro-4-octoxyphenyl)ethanol is CCCCCCCCOc1ccc(C(C)(O)c2ccc(Br)cc2)c(F)c1.
What is the InChIKey of 1-(4-bromophenyl)-1-(2-fluoro-4-octoxyphenyl)ethanol?
The InChIKey is UZFUTSMEDXUZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrFO2/c1-3-4-5-6-7-8-15-26-19-13-14-20(21(24)16-19)22(2,25)17-9-11-18(23)12-10-17/h9-14,16,25H,3-8,15H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-1-(2-fluoro-4-octoxyphenyl)ethanol?
1-(4-bromophenyl)-1-(2-fluoro-4-octoxyphenyl)ethanol has a molecular weight of 423.37 g/mol, XLogP of 6.58, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-1-(2-fluoro-4-octoxyphenyl)ethanol is sourced from PubChem (CID 161234858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).