2-[4-(3-fluorobutylsulfanyl)-2,5-dimethoxyphenyl]ethanamine

C14H22FNO2S — CID 162733833

IUPAC2-[4-(3-fluorobutylsulfanyl)-2,5-dimethoxyphenyl]ethanamine
SMILESCOc1cc(SCCC(C)F)c(OC)cc1CCN
InChIInChI=1S/C14H22FNO2S/c1-10(15)5-7-19-14-9-12(17-2)11(4-6-16)8-13(14)18-3/h8-10H,4-7,16H2,1-3H3
InChIKeyCWUYYDPQNSHIMS-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.05
Rot. Bonds8

About 2-[4-(3-fluorobutylsulfanyl)-2,5-dimethoxyphenyl]ethanamine

2-[4-(3-fluorobutylsulfanyl)-2,5-dimethoxyphenyl]ethanamine (PubChem CID 162733833) has the molecular formula C14H22FNO2S and a molecular weight of 287.40 g/mol. Its IUPAC name is 2-[4-(3-fluorobutylsulfanyl)-2,5-dimethoxyphenyl]ethanamine.

Molecular Properties

Compound Name2-[4-(3-fluorobutylsulfanyl)-2,5-dimethoxyphenyl]ethanamine
PubChem CID162733833
Molecular FormulaC14H22FNO2S
Molecular Weight287.40 g/mol
Exact Mass287.14
IUPAC Name2-[4-(3-fluorobutylsulfanyl)-2,5-dimethoxyphenyl]ethanamine
SMILESCOc1cc(SCCC(C)F)c(OC)cc1CCN
InChIInChI=1S/C14H22FNO2S/c1-10(15)5-7-19-14-9-12(17-2)11(4-6-16)8-13(14)18-3/h8-10H,4-7,16H2,1-3H3
InChIKeyCWUYYDPQNSHIMS-UHFFFAOYSA-N
XLogP3.05
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2,2-difluoroethylsulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 12063258
2-[4-(3,3-difluoropropyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 171534566
2-(2,5-dimethoxy-4-prop-2-enylsulfanylphenyl)ethanamine
CID 12063256
2-(2,5-dimethoxy-4-prop-2-ynylsulfanylphenyl)ethanamine
CID 169149320
2-[4-(2-fluoroethyldisulfanyl)-2,5-dimethoxyphenyl]ethanamine
CID 171534578
2-(4-fluoro-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine
CID 71493307
2-[5-(1-fluoroethyl)-2,4-dimethoxyphenyl]ethanamine
CID 117327151
2-(4-cyclopropylsulfanyl-3,6-dimethoxy(213C)cyclohexa-1,3,5-trien-1-yl)ethanamine
CID 71493482
2-[2,5-dimethoxy-4-(2,2,2-trifluoroethyl)phenyl]ethanamine
CID 57498513
2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)ethanamine
CID 15915366
2-[4-(2,2-difluoroethylselanyl)-2,5-dimethoxyphenyl]ethanamine
CID 171534515
2,5-bis(2-aminoethyl)-4-methoxyphenol
CID 117274744

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluorobutylsulfanyl)-2,5-dimethoxyphenyl]ethanamine?
The IUPAC name of 2-[4-(3-fluorobutylsulfanyl)-2,5-dimethoxyphenyl]ethanamine (CID 162733833) is 2-[4-(3-fluorobutylsulfanyl)-2,5-dimethoxyphenyl]ethanamine.
What is the SMILES notation for 2-[4-(3-fluorobutylsulfanyl)-2,5-dimethoxyphenyl]ethanamine?
The canonical SMILES for 2-[4-(3-fluorobutylsulfanyl)-2,5-dimethoxyphenyl]ethanamine is COc1cc(SCCC(C)F)c(OC)cc1CCN.
What is the InChIKey of 2-[4-(3-fluorobutylsulfanyl)-2,5-dimethoxyphenyl]ethanamine?
The InChIKey is CWUYYDPQNSHIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO2S/c1-10(15)5-7-19-14-9-12(17-2)11(4-6-16)8-13(14)18-3/h8-10H,4-7,16H2,1-3H3.
What are the key properties of 2-[4-(3-fluorobutylsulfanyl)-2,5-dimethoxyphenyl]ethanamine?
2-[4-(3-fluorobutylsulfanyl)-2,5-dimethoxyphenyl]ethanamine has a molecular weight of 287.40 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluorobutylsulfanyl)-2,5-dimethoxyphenyl]ethanamine is sourced from PubChem (CID 162733833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).