1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-bromo-4-fluorophenyl)ethanol

C16H14BrFO — CID 64986319

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-bromo-4-fluorophenyl)ethanol
SMILESOC(Cc1ccc(F)c(Br)c1)C1Cc2ccccc21
InChIInChI=1S/C16H14BrFO/c17-14-7-10(5-6-15(14)18)8-16(19)13-9-11-3-1-2-4-12(11)13/h1-7,13,16,19H,8-9H2
InChIKeyHRXUEXPYFAJYJU-UHFFFAOYSA-N
MW321.19 g/mol
LogP3.83
Rot. Bonds3

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-bromo-4-fluorophenyl)ethanol

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-bromo-4-fluorophenyl)ethanol (PubChem CID 64986319) has the molecular formula C16H14BrFO and a molecular weight of 321.19 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-bromo-4-fluorophenyl)ethanol.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-bromo-4-fluorophenyl)ethanol
PubChem CID64986319
Molecular FormulaC16H14BrFO
Molecular Weight321.19 g/mol
Exact Mass320.02
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-bromo-4-fluorophenyl)ethanol
SMILESOC(Cc1ccc(F)c(Br)c1)C1Cc2ccccc21
InChIInChI=1S/C16H14BrFO/c17-14-7-10(5-6-15(14)18)8-16(19)13-9-11-3-1-2-4-12(11)13/h1-7,13,16,19H,8-9H2
InChIKeyHRXUEXPYFAJYJU-UHFFFAOYSA-N
XLogP3.83
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.19
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-bromo-4-fluorophenyl)ethanol with MolForge

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Related Compounds

2-(3-bromo-4-fluorophenyl)-1-cyclobutylethanol
CID 64986950
7-[(3-bromo-4-fluorophenyl)-chloromethyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 79746712
2-(3-bromo-4-fluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)ethanamine
CID 65412077
2-(3-chloro-4-fluorophenyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanol
CID 103039582
2-(3-bromo-4-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanamine
CID 105111247
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-chloro-4-fluorophenyl)ethanamine
CID 103040066
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(5-fluoro-2-methylphenyl)ethanol
CID 105373456
2-(3-bromo-4-fluorophenyl)-1-(4,4-dimethylcyclohexyl)ethanol
CID 65390212
2-(3-bromo-4-fluorophenyl)-1-(3-methylcyclopentyl)ethanol
CID 65401565
2-(3-bromo-4-fluorophenyl)-1-(4-ethylcyclohexyl)ethanol
CID 65395171
2-(3-bromo-4-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-2-yl)ethanamine
CID 105111246
2-(3-bromo-4-fluorophenyl)-1-naphthalen-1-ylethanol
CID 63410648

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-bromo-4-fluorophenyl)ethanol?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-bromo-4-fluorophenyl)ethanol (CID 64986319) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-bromo-4-fluorophenyl)ethanol.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-bromo-4-fluorophenyl)ethanol?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-bromo-4-fluorophenyl)ethanol is OC(Cc1ccc(F)c(Br)c1)C1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-bromo-4-fluorophenyl)ethanol?
The InChIKey is HRXUEXPYFAJYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFO/c17-14-7-10(5-6-15(14)18)8-16(19)13-9-11-3-1-2-4-12(11)13/h1-7,13,16,19H,8-9H2.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-bromo-4-fluorophenyl)ethanol?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-bromo-4-fluorophenyl)ethanol has a molecular weight of 321.19 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-bromo-4-fluorophenyl)ethanol is sourced from PubChem (CID 64986319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).