[3-(2-fluoroethyl)-5-methoxy-2-methylsulfanyl-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methanamine

C13H18FNOS — CID 162430159

IUPAC[3-(2-fluoroethyl)-5-methoxy-2-methylsulfanyl-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methanamine
SMILESCOc1cc(CCF)c(SC)c2c1C(CN)C2
InChIInChI=1S/C13H18FNOS/c1-16-11-6-8(3-4-14)13(17-2)10-5-9(7-15)12(10)11/h6,9H,3-5,7,15H2,1-2H3
InChIKeyZUEVJFBSUKKINF-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.53
Rot. Bonds5

About [3-(2-fluoroethyl)-5-methoxy-2-methylsulfanyl-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methanamine

[3-(2-fluoroethyl)-5-methoxy-2-methylsulfanyl-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methanamine (PubChem CID 162430159) has the molecular formula C13H18FNOS and a molecular weight of 255.36 g/mol. Its IUPAC name is [3-(2-fluoroethyl)-5-methoxy-2-methylsulfanyl-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methanamine.

Molecular Properties

Compound Name[3-(2-fluoroethyl)-5-methoxy-2-methylsulfanyl-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methanamine
PubChem CID162430159
Molecular FormulaC13H18FNOS
Molecular Weight255.36 g/mol
Exact Mass255.11
IUPAC Name[3-(2-fluoroethyl)-5-methoxy-2-methylsulfanyl-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methanamine
SMILESCOc1cc(CCF)c(SC)c2c1C(CN)C2
InChIInChI=1S/C13H18FNOS/c1-16-11-6-8(3-4-14)13(17-2)10-5-9(7-15)12(10)11/h6,9H,3-5,7,15H2,1-2H3
InChIKeyZUEVJFBSUKKINF-UHFFFAOYSA-N
XLogP2.53
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [3-(2-fluoroethyl)-5-methoxy-2-methylsulfanyl-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methanamine with MolForge

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Related Compounds

7-(aminomethyl)-5-methoxy-2-methylsulfanylbicyclo[4.2.0]octa-1(6),2,4-triene-3-thiol
CID 170143731
(2,5-dimethoxy-3-propylsulfanyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methanamine
CID 166922619
(5,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinolin-4-yl)methanamine
CID 82131742
(5,7,8-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)methanamine
CID 82133858
2-(4-fluoro-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine
CID 71493307
3-(aminomethyl)-4,6,7-trimethoxy-2,3-dihydro-1H-inden-1-ol
CID 82131838
2-[4-(2-fluoroethyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 171534578
(5-methoxy-3-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)methanamine
CID 84620615
1,5-dimethoxy-2-methylsulfanyl-3-pentylbenzene
CID 156744288
2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)ethanamine
CID 15915366
5-fluoro-4-methoxy-2-propylaniline
CID 130537729
[(7S)-7-(aminomethyl)-4-methoxy-3-bicyclo[4.2.0]octa-1,3,5-trienyl] hypochlorite
CID 134409805

Frequently Asked Questions

What is the IUPAC name of [3-(2-fluoroethyl)-5-methoxy-2-methylsulfanyl-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methanamine?
The IUPAC name of [3-(2-fluoroethyl)-5-methoxy-2-methylsulfanyl-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methanamine (CID 162430159) is [3-(2-fluoroethyl)-5-methoxy-2-methylsulfanyl-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methanamine.
What is the SMILES notation for [3-(2-fluoroethyl)-5-methoxy-2-methylsulfanyl-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methanamine?
The canonical SMILES for [3-(2-fluoroethyl)-5-methoxy-2-methylsulfanyl-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methanamine is COc1cc(CCF)c(SC)c2c1C(CN)C2.
What is the InChIKey of [3-(2-fluoroethyl)-5-methoxy-2-methylsulfanyl-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methanamine?
The InChIKey is ZUEVJFBSUKKINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNOS/c1-16-11-6-8(3-4-14)13(17-2)10-5-9(7-15)12(10)11/h6,9H,3-5,7,15H2,1-2H3.
What are the key properties of [3-(2-fluoroethyl)-5-methoxy-2-methylsulfanyl-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methanamine?
[3-(2-fluoroethyl)-5-methoxy-2-methylsulfanyl-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methanamine has a molecular weight of 255.36 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-fluoroethyl)-5-methoxy-2-methylsulfanyl-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methanamine is sourced from PubChem (CID 162430159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).