1-[4-(6-bromohexoxy)-2-fluorophenyl]-1-(4-bromophenyl)ethanol

C20H23Br2FO2 — CID 138734211

IUPAC1-[4-(6-bromohexoxy)-2-fluorophenyl]-1-(4-bromophenyl)ethanol
SMILESCC(O)(c1ccc(Br)cc1)c1ccc(OCCCCCCBr)cc1F
InChIInChI=1S/C20H23Br2FO2/c1-20(24,15-6-8-16(22)9-7-15)18-11-10-17(14-19(18)23)25-13-5-3-2-4-12-21/h6-11,14,24H,2-5,12-13H2,1H3
InChIKeyICLYDTYWTHYPOJ-UHFFFAOYSA-N
MW474.21 g/mol
LogP6.18
Rot. Bonds9

About 1-[4-(6-bromohexoxy)-2-fluorophenyl]-1-(4-bromophenyl)ethanol

1-[4-(6-bromohexoxy)-2-fluorophenyl]-1-(4-bromophenyl)ethanol (PubChem CID 138734211) has the molecular formula C20H23Br2FO2 and a molecular weight of 474.21 g/mol. Its IUPAC name is 1-[4-(6-bromohexoxy)-2-fluorophenyl]-1-(4-bromophenyl)ethanol.

Molecular Properties

Compound Name1-[4-(6-bromohexoxy)-2-fluorophenyl]-1-(4-bromophenyl)ethanol
PubChem CID138734211
Molecular FormulaC20H23Br2FO2
Molecular Weight474.21 g/mol
Exact Mass472.00
IUPAC Name1-[4-(6-bromohexoxy)-2-fluorophenyl]-1-(4-bromophenyl)ethanol
SMILESCC(O)(c1ccc(Br)cc1)c1ccc(OCCCCCCBr)cc1F
InChIInChI=1S/C20H23Br2FO2/c1-20(24,15-6-8-16(22)9-7-15)18-11-10-17(14-19(18)23)25-13-5-3-2-4-12-21/h6-11,14,24H,2-5,12-13H2,1H3
InChIKeyICLYDTYWTHYPOJ-UHFFFAOYSA-N
XLogP6.18
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.21
LogP ≤ 56.18
H-Bond Donors ≤ 51
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

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
[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
2-(3-Bromo-4-(4-fluoro-2,6-dimethylphenoxy)phenyl)propan-2-ol
CID 132010847
4-Bromo-2,3-difluoro-4'-methoxy-1,1'-biphenyl
CID 167296284
{3-Bromo-4-[(4-fluorobenzyl)oxy]phenyl}methanol
CID 898561
[4-(4-Bromophenoxy)-3-fluorophenyl]methanol
CID 28946073
4-Bromo-2-fluoro-1-(4-octoxyphenyl)benzene
CID 1715664
4-Bromo-2-fluoro-4'-hexyloxy-biphenyl
CID 20096786

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-bromohexoxy)-2-fluorophenyl]-1-(4-bromophenyl)ethanol?
The IUPAC name of 1-[4-(6-bromohexoxy)-2-fluorophenyl]-1-(4-bromophenyl)ethanol (CID 138734211) is 1-[4-(6-bromohexoxy)-2-fluorophenyl]-1-(4-bromophenyl)ethanol.
What is the SMILES notation for 1-[4-(6-bromohexoxy)-2-fluorophenyl]-1-(4-bromophenyl)ethanol?
The canonical SMILES for 1-[4-(6-bromohexoxy)-2-fluorophenyl]-1-(4-bromophenyl)ethanol is CC(O)(c1ccc(Br)cc1)c1ccc(OCCCCCCBr)cc1F.
What is the InChIKey of 1-[4-(6-bromohexoxy)-2-fluorophenyl]-1-(4-bromophenyl)ethanol?
The InChIKey is ICLYDTYWTHYPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Br2FO2/c1-20(24,15-6-8-16(22)9-7-15)18-11-10-17(14-19(18)23)25-13-5-3-2-4-12-21/h6-11,14,24H,2-5,12-13H2,1H3.
What are the key properties of 1-[4-(6-bromohexoxy)-2-fluorophenyl]-1-(4-bromophenyl)ethanol?
1-[4-(6-bromohexoxy)-2-fluorophenyl]-1-(4-bromophenyl)ethanol has a molecular weight of 474.21 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-bromohexoxy)-2-fluorophenyl]-1-(4-bromophenyl)ethanol is sourced from PubChem (CID 138734211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).