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

C17H18FNS — CID 66396805

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(4-fluorophenyl)sulfanylpropan-2-amine
SMILESNC(CSc1ccc(F)cc1)CC1Cc2ccccc21
InChIInChI=1S/C17H18FNS/c18-14-5-7-16(8-6-14)20-11-15(19)10-13-9-12-3-1-2-4-17(12)13/h1-8,13,15H,9-11,19H2
InChIKeyZHTOCRAFOZIBQO-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.98
Rot. Bonds5

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

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(4-fluorophenyl)sulfanylpropan-2-amine (PubChem CID 66396805) has the molecular formula C17H18FNS and a molecular weight of 287.40 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(4-fluorophenyl)sulfanylpropan-2-amine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(4-fluorophenyl)sulfanylpropan-2-amine
PubChem CID66396805
Molecular FormulaC17H18FNS
Molecular Weight287.40 g/mol
Exact Mass287.11
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(4-fluorophenyl)sulfanylpropan-2-amine
SMILESNC(CSc1ccc(F)cc1)CC1Cc2ccccc21
InChIInChI=1S/C17H18FNS/c18-14-5-7-16(8-6-14)20-11-15(19)10-13-9-12-3-1-2-4-17(12)13/h1-8,13,15H,9-11,19H2
InChIKeyZHTOCRAFOZIBQO-UHFFFAOYSA-N
XLogP3.98
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(2-methylphenyl)sulfanylpropan-2-amine
CID 66397190
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-phenylsulfanylpropan-2-ol
CID 66419569
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4,6-trifluorophenyl)ethanamine
CID 105003660
[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(4-fluorophenyl)propan-2-yl]hydrazine
CID 105198387
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hexan-2-amine
CID 79413170
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 105003546
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,5-difluorophenyl)-N-methylethanamine
CID 66418218
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propan-2-amine
CID 66419915
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methoxy-4-methylpentan-2-amine
CID 103028488
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(4-fluorophenyl)ethanamine
CID 60816464
[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-fluoro-4-methoxyphenyl)ethanamine
CID 105003671

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(4-fluorophenyl)sulfanylpropan-2-amine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(4-fluorophenyl)sulfanylpropan-2-amine (CID 66396805) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(4-fluorophenyl)sulfanylpropan-2-amine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(4-fluorophenyl)sulfanylpropan-2-amine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(4-fluorophenyl)sulfanylpropan-2-amine is NC(CSc1ccc(F)cc1)CC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(4-fluorophenyl)sulfanylpropan-2-amine?
The InChIKey is ZHTOCRAFOZIBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNS/c18-14-5-7-16(8-6-14)20-11-15(19)10-13-9-12-3-1-2-4-17(12)13/h1-8,13,15H,9-11,19H2.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(4-fluorophenyl)sulfanylpropan-2-amine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(4-fluorophenyl)sulfanylpropan-2-amine has a molecular weight of 287.40 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(4-fluorophenyl)sulfanylpropan-2-amine is sourced from PubChem (CID 66396805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).