2-[3-fluoro-4-(2-phenylsulfanylethoxy)phenyl]ethanamine

C16H18FNOS — CID 107692627

IUPAC2-[3-fluoro-4-(2-phenylsulfanylethoxy)phenyl]ethanamine
SMILESNCCc1ccc(OCCSc2ccccc2)c(F)c1
InChIInChI=1S/C16H18FNOS/c17-15-12-13(8-9-18)6-7-16(15)19-10-11-20-14-4-2-1-3-5-14/h1-7,12H,8-11,18H2
InChIKeySPFJDKZFNBWVKZ-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.50
Rot. Bonds7

About 2-[3-fluoro-4-(2-phenylsulfanylethoxy)phenyl]ethanamine

2-[3-fluoro-4-(2-phenylsulfanylethoxy)phenyl]ethanamine (PubChem CID 107692627) has the molecular formula C16H18FNOS and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[3-fluoro-4-(2-phenylsulfanylethoxy)phenyl]ethanamine.

Molecular Properties

Compound Name2-[3-fluoro-4-(2-phenylsulfanylethoxy)phenyl]ethanamine
PubChem CID107692627
Molecular FormulaC16H18FNOS
Molecular Weight291.39 g/mol
Exact Mass291.11
IUPAC Name2-[3-fluoro-4-(2-phenylsulfanylethoxy)phenyl]ethanamine
SMILESNCCc1ccc(OCCSc2ccccc2)c(F)c1
InChIInChI=1S/C16H18FNOS/c17-15-12-13(8-9-18)6-7-16(15)19-10-11-20-14-4-2-1-3-5-14/h1-7,12H,8-11,18H2
InChIKeySPFJDKZFNBWVKZ-UHFFFAOYSA-N
XLogP3.50
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2-phenylsulfanylethoxy)phenyl]ethanamine
CID 79228830
3-fluoro-4-(2-phenylsulfanylethoxy)benzonitrile
CID 103924492
2-[3-fluoro-4-(2-methoxyethoxy)phenyl]ethanamine
CID 107692598
2-[5-methyl-2-(2-phenylsulfanylethoxy)phenyl]ethanamine
CID 79227935
2-[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine
CID 107692637
3-[4-(2-aminoethyl)-2-fluorophenoxy]-N,N-dimethylpropan-1-amine
CID 107692701
5-fluoro-2-methyl-4-(2-phenylsulfanylethoxy)aniline
CID 114415779
2-[3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethanamine
CID 107692822
[3-fluoro-4-(2-phenoxyethoxy)phenyl]methanamine
CID 28965923
[3-fluoro-4-(2-methylsulfanylethoxy)phenyl]methanamine
CID 107686331
3-fluoro-4-(3-phenylpropoxy)aniline
CID 26190137
4-(bromomethyl)-2-chloro-1-(2-phenylsulfanylethoxy)benzene
CID 79221926

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(2-phenylsulfanylethoxy)phenyl]ethanamine?
The IUPAC name of 2-[3-fluoro-4-(2-phenylsulfanylethoxy)phenyl]ethanamine (CID 107692627) is 2-[3-fluoro-4-(2-phenylsulfanylethoxy)phenyl]ethanamine.
What is the SMILES notation for 2-[3-fluoro-4-(2-phenylsulfanylethoxy)phenyl]ethanamine?
The canonical SMILES for 2-[3-fluoro-4-(2-phenylsulfanylethoxy)phenyl]ethanamine is NCCc1ccc(OCCSc2ccccc2)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(2-phenylsulfanylethoxy)phenyl]ethanamine?
The InChIKey is SPFJDKZFNBWVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNOS/c17-15-12-13(8-9-18)6-7-16(15)19-10-11-20-14-4-2-1-3-5-14/h1-7,12H,8-11,18H2.
What are the key properties of 2-[3-fluoro-4-(2-phenylsulfanylethoxy)phenyl]ethanamine?
2-[3-fluoro-4-(2-phenylsulfanylethoxy)phenyl]ethanamine has a molecular weight of 291.39 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(2-phenylsulfanylethoxy)phenyl]ethanamine is sourced from PubChem (CID 107692627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).