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

C18H19BrFN — CID 64984556

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-bromo-4-fluorophenyl)-N-ethylethanamine
SMILESCCNC(Cc1ccc(F)cc1Br)C1Cc2ccccc21
InChIInChI=1S/C18H19BrFN/c1-2-21-18(10-13-7-8-14(20)11-17(13)19)16-9-12-5-3-4-6-15(12)16/h3-8,11,16,18,21H,2,9-10H2,1H3
InChIKeyHZYJHIGCEUCLDB-UHFFFAOYSA-N
MW348.26 g/mol
LogP4.45
Rot. Bonds5

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

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-bromo-4-fluorophenyl)-N-ethylethanamine (PubChem CID 64984556) has the molecular formula C18H19BrFN and a molecular weight of 348.26 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-bromo-4-fluorophenyl)-N-ethylethanamine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-bromo-4-fluorophenyl)-N-ethylethanamine
PubChem CID64984556
Molecular FormulaC18H19BrFN
Molecular Weight348.26 g/mol
Exact Mass347.07
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-bromo-4-fluorophenyl)-N-ethylethanamine
SMILESCCNC(Cc1ccc(F)cc1Br)C1Cc2ccccc21
InChIInChI=1S/C18H19BrFN/c1-2-21-18(10-13-7-8-14(20)11-17(13)19)16-9-12-5-3-4-6-15(12)16/h3-8,11,16,18,21H,2,9-10H2,1H3
InChIKeyHZYJHIGCEUCLDB-UHFFFAOYSA-N
XLogP4.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-bromophenyl)-N-ethylethanamine
CID 64984067
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-chloro-2-fluorophenyl)-N-ethylethanamine
CID 102857602
2-(2-bromo-4-fluorophenyl)-1-cyclobutyl-N-ethylethanamine
CID 64986283
[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-chloro-4-fluorophenyl)ethyl]hydrazine
CID 105224610
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2,3-dichlorophenyl)-N-ethylethanamine
CID 107308654
N-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-fluorophenyl)ethyl]propan-1-amine
CID 64984365
2-(2-bromo-4-fluorophenyl)-1-(2,3-dihydro-1H-inden-1-yl)ethanamine
CID 65405510
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethylpentan-1-amine
CID 64984207
2-(2-bromo-4-fluorophenyl)-N-ethyl-1-(oxolan-3-yl)ethanamine
CID 65329971
1-(2-bromo-4-fluorophenyl)-N-ethyl-3-methylbutan-2-amine
CID 62600953
2-(2-bromo-4-fluorophenyl)-1-(2,5-difluorophenyl)-N-ethylethanamine
CID 63673611
1-(2-bromo-4-fluorophenyl)-N,3-diethylpentan-2-amine
CID 115843078

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-bromo-4-fluorophenyl)-N-ethylethanamine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-bromo-4-fluorophenyl)-N-ethylethanamine (CID 64984556) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-bromo-4-fluorophenyl)-N-ethylethanamine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-bromo-4-fluorophenyl)-N-ethylethanamine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-bromo-4-fluorophenyl)-N-ethylethanamine is CCNC(Cc1ccc(F)cc1Br)C1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-bromo-4-fluorophenyl)-N-ethylethanamine?
The InChIKey is HZYJHIGCEUCLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFN/c1-2-21-18(10-13-7-8-14(20)11-17(13)19)16-9-12-5-3-4-6-15(12)16/h3-8,11,16,18,21H,2,9-10H2,1H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-bromo-4-fluorophenyl)-N-ethylethanamine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-bromo-4-fluorophenyl)-N-ethylethanamine has a molecular weight of 348.26 g/mol, XLogP of 4.45, 5 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-(2-bromo-4-fluorophenyl)-N-ethylethanamine is sourced from PubChem (CID 64984556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).