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

C17H17BrFN — CID 82809564

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-4-fluorophenyl)-N-methylethanamine
SMILESCNC(CC1Cc2ccccc21)c1ccc(F)c(Br)c1
InChIInChI=1S/C17H17BrFN/c1-20-17(12-6-7-16(19)15(18)9-12)10-13-8-11-4-2-3-5-14(11)13/h2-7,9,13,17,20H,8,10H2,1H3
InChIKeyCAANHSHXSBQJLS-UHFFFAOYSA-N
MW334.23 g/mol
LogP4.58
Rot. Bonds4

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

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-4-fluorophenyl)-N-methylethanamine (PubChem CID 82809564) has the molecular formula C17H17BrFN and a molecular weight of 334.23 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-4-fluorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-4-fluorophenyl)-N-methylethanamine
PubChem CID82809564
Molecular FormulaC17H17BrFN
Molecular Weight334.23 g/mol
Exact Mass333.05
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-4-fluorophenyl)-N-methylethanamine
SMILESCNC(CC1Cc2ccccc21)c1ccc(F)c(Br)c1
InChIInChI=1S/C17H17BrFN/c1-20-17(12-6-7-16(19)15(18)9-12)10-13-8-11-4-2-3-5-14(11)13/h2-7,9,13,17,20H,8,10H2,1H3
InChIKeyCAANHSHXSBQJLS-UHFFFAOYSA-N
XLogP4.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.23
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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Related Compounds

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-4-methylphenyl)-N-methylethanamine
CID 105003621
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,5-difluorophenyl)-N-methylethanamine
CID 66418218
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-phenylethanamine
CID 66419580
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,5-dimethylphenyl)-N-methylethanamine
CID 105003394
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)-N-methyl-1-thiophen-3-ylethanamine
CID 66418209
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-6-fluorophenyl)-N-ethylethanamine
CID 114887289
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-pyridazin-4-ylethanamine
CID 105162851
7-[(3-bromo-4-fluorophenyl)-chloromethyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 79746712
[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-5-fluorophenyl)ethyl]hydrazine
CID 105238729
[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,5-dibromophenyl)ethyl]hydrazine
CID 107979238
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine
CID 105003494

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-4-fluorophenyl)-N-methylethanamine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-4-fluorophenyl)-N-methylethanamine (CID 82809564) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-4-fluorophenyl)-N-methylethanamine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-4-fluorophenyl)-N-methylethanamine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-4-fluorophenyl)-N-methylethanamine is CNC(CC1Cc2ccccc21)c1ccc(F)c(Br)c1.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-4-fluorophenyl)-N-methylethanamine?
The InChIKey is CAANHSHXSBQJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN/c1-20-17(12-6-7-16(19)15(18)9-12)10-13-8-11-4-2-3-5-14(11)13/h2-7,9,13,17,20H,8,10H2,1H3.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-4-fluorophenyl)-N-methylethanamine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-4-fluorophenyl)-N-methylethanamine has a molecular weight of 334.23 g/mol, XLogP of 4.58, 4 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-(3-bromo-4-fluorophenyl)-N-methylethanamine is sourced from PubChem (CID 82809564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).