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

C18H19BrFN — CID 114887289

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-6-fluorophenyl)-N-ethylethanamine
SMILESCCNC(CC1Cc2ccccc21)c1c(F)cccc1Br
InChIInChI=1S/C18H19BrFN/c1-2-21-17(18-15(19)8-5-9-16(18)20)11-13-10-12-6-3-4-7-14(12)13/h3-9,13,17,21H,2,10-11H2,1H3
InChIKeyJRGVMKBCMAXFFN-UHFFFAOYSA-N
MW348.26 g/mol
LogP4.97
Rot. Bonds5

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

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-6-fluorophenyl)-N-ethylethanamine (PubChem CID 114887289) has the molecular formula C18H19BrFN and a molecular weight of 348.26 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-6-fluorophenyl)-N-ethylethanamine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-6-fluorophenyl)-N-ethylethanamine
PubChem CID114887289
Molecular FormulaC18H19BrFN
Molecular Weight348.26 g/mol
Exact Mass347.07
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-6-fluorophenyl)-N-ethylethanamine
SMILESCCNC(CC1Cc2ccccc21)c1c(F)cccc1Br
InChIInChI=1S/C18H19BrFN/c1-2-21-17(18-15(19)8-5-9-16(18)20)11-13-10-12-6-3-4-7-14(12)13/h3-9,13,17,21H,2,10-11H2,1H3
InChIKeyJRGVMKBCMAXFFN-UHFFFAOYSA-N
XLogP4.97
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 ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-6-fluorophenyl)-N-ethylethanamine with MolForge

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Related Compounds

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-6-fluorophenyl)ethanamine
CID 114886837
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-2-chlorophenyl)-N-ethylethanamine
CID 105003586
1-(2-bromo-6-fluorophenyl)-2-cyclobutyl-N-ethylethanamine
CID 114887295
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-4-methylphenyl)-N-ethylethanamine
CID 105003481
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-chloro-3-fluorophenyl)-N-ethylethanamine
CID 107994032
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-4-fluorophenyl)-N-methylethanamine
CID 82809564
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(4-iodophenyl)ethanamine
CID 105003444
1-(2-bromo-6-fluorophenyl)-N-ethyl-2-methoxyethanamine
CID 114887178
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,3-dichlorophenyl)-N-ethylethanamine
CID 105003608
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-ethylethanamine
CID 105003367
1-(2-bromo-6-fluorophenyl)-N-ethylbut-3-yn-1-amine
CID 114887283
1-(2-bromo-6-fluorophenyl)-2-(2,3-difluorophenyl)-N-ethylethanamine
CID 114559964

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)-N-ethylethanamine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-6-fluorophenyl)-N-ethylethanamine (CID 114887289) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-6-fluorophenyl)-N-ethylethanamine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-6-fluorophenyl)-N-ethylethanamine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-6-fluorophenyl)-N-ethylethanamine is CCNC(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)-N-ethylethanamine?
The InChIKey is JRGVMKBCMAXFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFN/c1-2-21-17(18-15(19)8-5-9-16(18)20)11-13-10-12-6-3-4-7-14(12)13/h3-9,13,17,21H,2,10-11H2,1H3.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-6-fluorophenyl)-N-ethylethanamine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-6-fluorophenyl)-N-ethylethanamine has a molecular weight of 348.26 g/mol, XLogP of 4.97, 5 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)-N-ethylethanamine is sourced from PubChem (CID 114887289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).