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

C18H19ClFN — CID 107994032

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-chloro-3-fluorophenyl)-N-ethylethanamine
SMILESCCNC(CC1Cc2ccccc21)c1ccc(Cl)c(F)c1
InChIInChI=1S/C18H19ClFN/c1-2-21-18(13-7-8-16(19)17(20)10-13)11-14-9-12-5-3-4-6-15(12)14/h3-8,10,14,18,21H,2,9,11H2,1H3
InChIKeyBGWKDYDURSTDSJ-UHFFFAOYSA-N
MW303.81 g/mol
LogP4.86
Rot. Bonds5

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

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-chloro-3-fluorophenyl)-N-ethylethanamine (PubChem CID 107994032) has the molecular formula C18H19ClFN and a molecular weight of 303.81 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-chloro-3-fluorophenyl)-N-ethylethanamine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-chloro-3-fluorophenyl)-N-ethylethanamine
PubChem CID107994032
Molecular FormulaC18H19ClFN
Molecular Weight303.81 g/mol
Exact Mass303.12
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-chloro-3-fluorophenyl)-N-ethylethanamine
SMILESCCNC(CC1Cc2ccccc21)c1ccc(Cl)c(F)c1
InChIInChI=1S/C18H19ClFN/c1-2-21-18(13-7-8-16(19)17(20)10-13)11-14-9-12-5-3-4-6-15(12)14/h3-8,10,14,18,21H,2,9,11H2,1H3
InChIKeyBGWKDYDURSTDSJ-UHFFFAOYSA-N
XLogP4.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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Related Compounds

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(4-iodophenyl)ethanamine
CID 105003444
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-chloro-5-methylphenyl)-N-ethylethanamine
CID 105003365
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-(3,4-dichlorophenyl)ethyl]hydrazine
CID 105257179
1-(4-chloro-3-fluorophenyl)-2-cyclohexyl-N-ethylethanamine
CID 107992592
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)-1-(2-bromo-6-fluorophenyl)-N-ethylethanamine
CID 114887289
N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-fluorophenyl)ethyl]propan-1-amine
CID 66417236
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)-1-(3-bromo-2-chlorophenyl)-N-ethylethanamine
CID 105003586
2-(2-bicyclo[2.2.1]heptanyl)-1-(4-chloro-3-fluorophenyl)-N-ethylethanamine
CID 107994380
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-chloro-3-fluoroaniline
CID 66419291

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-chloro-3-fluorophenyl)-N-ethylethanamine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-chloro-3-fluorophenyl)-N-ethylethanamine (CID 107994032) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-chloro-3-fluorophenyl)-N-ethylethanamine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-chloro-3-fluorophenyl)-N-ethylethanamine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-chloro-3-fluorophenyl)-N-ethylethanamine is CCNC(CC1Cc2ccccc21)c1ccc(Cl)c(F)c1.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-chloro-3-fluorophenyl)-N-ethylethanamine?
The InChIKey is BGWKDYDURSTDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN/c1-2-21-18(13-7-8-16(19)17(20)10-13)11-14-9-12-5-3-4-6-15(12)14/h3-8,10,14,18,21H,2,9,11H2,1H3.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-chloro-3-fluorophenyl)-N-ethylethanamine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-chloro-3-fluorophenyl)-N-ethylethanamine has a molecular weight of 303.81 g/mol, XLogP of 4.86, 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-(4-chloro-3-fluorophenyl)-N-ethylethanamine is sourced from PubChem (CID 107994032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).