1-[3-(2-fluoroethylsulfanyl)-2,5-dimethoxyphenyl]propan-2-amine

C13H20FNO2S — CID 71236348

IUPAC1-[3-(2-fluoroethylsulfanyl)-2,5-dimethoxyphenyl]propan-2-amine
SMILESCOc1cc(CC(C)N)c(OC)c(SCCF)c1
InChIInChI=1S/C13H20FNO2S/c1-9(15)6-10-7-11(16-2)8-12(13(10)17-3)18-5-4-14/h7-9H,4-6,15H2,1-3H3
InChIKeyFXVXMMCFKRSDSA-UHFFFAOYSA-N
MW273.37 g/mol
LogP2.66
Rot. Bonds7

About 1-[3-(2-fluoroethylsulfanyl)-2,5-dimethoxyphenyl]propan-2-amine

1-[3-(2-fluoroethylsulfanyl)-2,5-dimethoxyphenyl]propan-2-amine (PubChem CID 71236348) has the molecular formula C13H20FNO2S and a molecular weight of 273.37 g/mol. Its IUPAC name is 1-[3-(2-fluoroethylsulfanyl)-2,5-dimethoxyphenyl]propan-2-amine.

Molecular Properties

Compound Name1-[3-(2-fluoroethylsulfanyl)-2,5-dimethoxyphenyl]propan-2-amine
PubChem CID71236348
Molecular FormulaC13H20FNO2S
Molecular Weight273.37 g/mol
Exact Mass273.12
IUPAC Name1-[3-(2-fluoroethylsulfanyl)-2,5-dimethoxyphenyl]propan-2-amine
SMILESCOc1cc(CC(C)N)c(OC)c(SCCF)c1
InChIInChI=1S/C13H20FNO2S/c1-9(15)6-10-7-11(16-2)8-12(13(10)17-3)18-5-4-14/h7-9H,4-6,15H2,1-3H3
InChIKeyFXVXMMCFKRSDSA-UHFFFAOYSA-N
XLogP2.66
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(3-ethylsulfanyl-2,5-dimethoxyphenyl)propan-2-amine
CID 71236355
1-(2,3,5-trimethoxy(613C)cyclohexa-1,3,5-trien-1-yl)propan-2-amine
CID 71492453
2-(4-bromo-2,5-dimethoxyphenyl)ethanamine;1-(3-ethylsulfanyl-2,5-dimethoxyphenyl)propan-2-amine
CID 71236329
1-(2,5-dimethoxy-3-methylselanylphenyl)propan-2-amine
CID 89396995
2-(2-fluoroethylsulfanyl)-4-methoxyaniline
CID 80693918
1-(5-fluoro-2,3-dimethoxy-4-methylsulfanylphenyl)propan-2-amine
CID 117402228
1-(3-chloro-5-fluoro-2-methoxyphenyl)propan-2-amine
CID 83887889
1-(3-bromo-5-fluoro-2-methoxyphenyl)propan-2-amine
CID 83902061
1-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)propan-2-amine
CID 117372462
1-[2-(difluoromethyl)-5-methoxyphenyl]propan-2-amine
CID 117306605
1-(2-methoxy-3-methylsulfanylphenyl)propan-2-amine
CID 117302169
(2R)-1-(5-bromo-2,3-dimethoxyphenyl)propan-2-amine
CID 69396117

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluoroethylsulfanyl)-2,5-dimethoxyphenyl]propan-2-amine?
The IUPAC name of 1-[3-(2-fluoroethylsulfanyl)-2,5-dimethoxyphenyl]propan-2-amine (CID 71236348) is 1-[3-(2-fluoroethylsulfanyl)-2,5-dimethoxyphenyl]propan-2-amine.
What is the SMILES notation for 1-[3-(2-fluoroethylsulfanyl)-2,5-dimethoxyphenyl]propan-2-amine?
The canonical SMILES for 1-[3-(2-fluoroethylsulfanyl)-2,5-dimethoxyphenyl]propan-2-amine is COc1cc(CC(C)N)c(OC)c(SCCF)c1.
What is the InChIKey of 1-[3-(2-fluoroethylsulfanyl)-2,5-dimethoxyphenyl]propan-2-amine?
The InChIKey is FXVXMMCFKRSDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO2S/c1-9(15)6-10-7-11(16-2)8-12(13(10)17-3)18-5-4-14/h7-9H,4-6,15H2,1-3H3.
What are the key properties of 1-[3-(2-fluoroethylsulfanyl)-2,5-dimethoxyphenyl]propan-2-amine?
1-[3-(2-fluoroethylsulfanyl)-2,5-dimethoxyphenyl]propan-2-amine has a molecular weight of 273.37 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluoroethylsulfanyl)-2,5-dimethoxyphenyl]propan-2-amine is sourced from PubChem (CID 71236348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).