2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-6-fluorophenyl)ethanamine

C16H15BrFN — CID 114886837

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-6-fluorophenyl)ethanamine
SMILESNC(CC1Cc2ccccc21)c1c(F)cccc1Br
InChIInChI=1S/C16H15BrFN/c17-13-6-3-7-14(18)16(13)15(19)9-11-8-10-4-1-2-5-12(10)11/h1-7,11,15H,8-9,19H2
InChIKeyPTEBZLLQBVZKSH-UHFFFAOYSA-N
MW320.21 g/mol
LogP4.32
Rot. Bonds3

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-6-fluorophenyl)ethanamine

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-6-fluorophenyl)ethanamine (PubChem CID 114886837) has the molecular formula C16H15BrFN and a molecular weight of 320.21 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-6-fluorophenyl)ethanamine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-6-fluorophenyl)ethanamine
PubChem CID114886837
Molecular FormulaC16H15BrFN
Molecular Weight320.21 g/mol
Exact Mass319.04
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-6-fluorophenyl)ethanamine
SMILESNC(CC1Cc2ccccc21)c1c(F)cccc1Br
InChIInChI=1S/C16H15BrFN/c17-13-6-3-7-14(18)16(13)15(19)9-11-8-10-4-1-2-5-12(10)11/h1-7,11,15H,8-9,19H2
InChIKeyPTEBZLLQBVZKSH-UHFFFAOYSA-N
XLogP4.32
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-bromo-6-fluorophenyl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanamine
CID 114886807
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4,6-trifluorophenyl)ethanamine
CID 105003660
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-6-fluorophenyl)-N-ethylethanamine
CID 114887289
(1S)-1-(2-bromo-6-fluorophenyl)-2-cyclopropylethanamine
CID 131145671
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4-dibromophenyl)ethanamine
CID 107946236
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromofuran-3-yl)ethanamine
CID 106858037
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-4-methylphenyl)ethanamine
CID 105003683
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-naphthalen-1-ylethanamine
CID 66418810
7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,6-difluorophenyl)methanamine
CID 64984280
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 105003546
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 105003671
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-methylfuran-2-yl)ethanamine
CID 113455191

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-6-fluorophenyl)ethanamine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-6-fluorophenyl)ethanamine (CID 114886837) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-6-fluorophenyl)ethanamine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-6-fluorophenyl)ethanamine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-6-fluorophenyl)ethanamine is NC(CC1Cc2ccccc21)c1c(F)cccc1Br.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-6-fluorophenyl)ethanamine?
The InChIKey is PTEBZLLQBVZKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFN/c17-13-6-3-7-14(18)16(13)15(19)9-11-8-10-4-1-2-5-12(10)11/h1-7,11,15H,8-9,19H2.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-6-fluorophenyl)ethanamine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-6-fluorophenyl)ethanamine has a molecular weight of 320.21 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-6-fluorophenyl)ethanamine is sourced from PubChem (CID 114886837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).