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

C16H15ClFN — CID 103040066

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-chloro-4-fluorophenyl)ethanamine
SMILESNC(Cc1ccc(F)c(Cl)c1)C1Cc2ccccc21
InChIInChI=1S/C16H15ClFN/c17-14-7-10(5-6-15(14)18)8-16(19)13-9-11-3-1-2-4-12(11)13/h1-7,13,16H,8-9,19H2
InChIKeyZJOYNWNREAGDHS-UHFFFAOYSA-N
MW275.75 g/mol
LogP3.69
Rot. Bonds3

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

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-chloro-4-fluorophenyl)ethanamine (PubChem CID 103040066) has the molecular formula C16H15ClFN and a molecular weight of 275.75 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-chloro-4-fluorophenyl)ethanamine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-chloro-4-fluorophenyl)ethanamine
PubChem CID103040066
Molecular FormulaC16H15ClFN
Molecular Weight275.75 g/mol
Exact Mass275.09
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-chloro-4-fluorophenyl)ethanamine
SMILESNC(Cc1ccc(F)c(Cl)c1)C1Cc2ccccc21
InChIInChI=1S/C16H15ClFN/c17-14-7-10(5-6-15(14)18)8-16(19)13-9-11-3-1-2-4-12(11)13/h1-7,13,16H,8-9,19H2
InChIKeyZJOYNWNREAGDHS-UHFFFAOYSA-N
XLogP3.69
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.75
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-chlorophenyl)ethanamine
CID 64983999
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-methylphenyl)ethanamine
CID 64984380
2-(3-chloro-4-fluorophenyl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanol
CID 103039582
2-(3-chloro-4-fluorophenyl)-1-(2-phenylcyclopropyl)ethanamine
CID 103043186
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-methoxyphenyl)ethanamine
CID 64984484
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-bromo-4-fluorophenyl)ethanol
CID 64986319
2-(3-chloro-4-fluorophenyl)-1-phenylethanamine
CID 81144923
1-(3-chloro-4-fluorophenyl)propan-2-amine
CID 55254568
1-(2,3-dihydro-1H-inden-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanamine
CID 65405905
2-(3-bromo-4-fluorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)ethanamine
CID 65412077
2-(3-chloro-4-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanamine
CID 103043101
[2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
CID 103038322

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-chloro-4-fluorophenyl)ethanamine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-chloro-4-fluorophenyl)ethanamine (CID 103040066) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-chloro-4-fluorophenyl)ethanamine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-chloro-4-fluorophenyl)ethanamine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-chloro-4-fluorophenyl)ethanamine is NC(Cc1ccc(F)c(Cl)c1)C1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-chloro-4-fluorophenyl)ethanamine?
The InChIKey is ZJOYNWNREAGDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN/c17-14-7-10(5-6-15(14)18)8-16(19)13-9-11-3-1-2-4-12(11)13/h1-7,13,16H,8-9,19H2.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-chloro-4-fluorophenyl)ethanamine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-chloro-4-fluorophenyl)ethanamine has a molecular weight of 275.75 g/mol, XLogP of 3.69, 3 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-4-fluorophenyl)ethanamine is sourced from PubChem (CID 103040066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).