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

C18H19ClFN — CID 102857602

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-chloro-2-fluorophenyl)-N-ethylethanamine
SMILESCCNC(Cc1cccc(Cl)c1F)C1Cc2ccccc21
InChIInChI=1S/C18H19ClFN/c1-2-21-17(11-13-7-5-9-16(19)18(13)20)15-10-12-6-3-4-8-14(12)15/h3-9,15,17,21H,2,10-11H2,1H3
InChIKeyJRMWWQGDFUTQSD-UHFFFAOYSA-N
MW303.81 g/mol
LogP4.34
Rot. Bonds5

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

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-chloro-2-fluorophenyl)-N-ethylethanamine (PubChem CID 102857602) has the molecular formula C18H19ClFN and a molecular weight of 303.81 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-chloro-2-fluorophenyl)-N-ethylethanamine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-chloro-2-fluorophenyl)-N-ethylethanamine
PubChem CID102857602
Molecular FormulaC18H19ClFN
Molecular Weight303.81 g/mol
Exact Mass303.12
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-chloro-2-fluorophenyl)-N-ethylethanamine
SMILESCCNC(Cc1cccc(Cl)c1F)C1Cc2ccccc21
InChIInChI=1S/C18H19ClFN/c1-2-21-17(11-13-7-5-9-16(19)18(13)20)15-10-12-6-3-4-8-14(12)15/h3-9,15,17,21H,2,10-11H2,1H3
InChIKeyJRMWWQGDFUTQSD-UHFFFAOYSA-N
XLogP4.34
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 ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2,3-dichlorophenyl)-N-ethylethanamine
CID 107308654
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-(2,3-difluorophenyl)-N-methylethanamine
CID 64984397
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-bromo-4-fluorophenyl)-N-ethylethanamine
CID 64984556
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethylpentan-1-amine
CID 64984207
2-(3-chloro-2-fluorophenyl)-N-ethyl-1-(3-ethylcyclopentyl)ethanamine
CID 102857659
2-(3-chloro-2-fluorophenyl)-1-(2,2-dimethylcyclohexyl)-N-ethylethanamine
CID 107191654
[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-chloro-4-fluorophenyl)ethyl]hydrazine
CID 105224610
N-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-fluorophenyl)ethyl]propan-1-amine
CID 64984365
[2-(3-chloro-2-fluorophenyl)-1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]hydrazine
CID 102868102
[2-(3-chloro-2-fluorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethyl]hydrazine
CID 102868730
1-(3-chloro-2-fluorophenyl)-N-ethyl-3-propylhexan-2-amine
CID 102867344

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-chloro-2-fluorophenyl)-N-ethylethanamine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-chloro-2-fluorophenyl)-N-ethylethanamine (CID 102857602) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-chloro-2-fluorophenyl)-N-ethylethanamine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-chloro-2-fluorophenyl)-N-ethylethanamine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-chloro-2-fluorophenyl)-N-ethylethanamine is CCNC(Cc1cccc(Cl)c1F)C1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-chloro-2-fluorophenyl)-N-ethylethanamine?
The InChIKey is JRMWWQGDFUTQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN/c1-2-21-17(11-13-7-5-9-16(19)18(13)20)15-10-12-6-3-4-8-14(12)15/h3-9,15,17,21H,2,10-11H2,1H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-chloro-2-fluorophenyl)-N-ethylethanamine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-chloro-2-fluorophenyl)-N-ethylethanamine has a molecular weight of 303.81 g/mol, XLogP of 4.34, 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-(3-chloro-2-fluorophenyl)-N-ethylethanamine is sourced from PubChem (CID 102857602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).