1-[3-fluoro-4-(2-methoxyethylsulfanyl)phenyl]ethanamine

C11H16FNOS — CID 43446175

IUPAC1-[3-fluoro-4-(2-methoxyethylsulfanyl)phenyl]ethanamine
SMILESCOCCSc1ccc(C(C)N)cc1F
InChIInChI=1S/C11H16FNOS/c1-8(13)9-3-4-11(10(12)7-9)15-6-5-14-2/h3-4,7-8H,5-6,13H2,1-2H3
InChIKeyDOQSOUPXZLHVQI-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.58
Rot. Bonds5

About 1-[3-fluoro-4-(2-methoxyethylsulfanyl)phenyl]ethanamine

1-[3-fluoro-4-(2-methoxyethylsulfanyl)phenyl]ethanamine (PubChem CID 43446175) has the molecular formula C11H16FNOS and a molecular weight of 229.32 g/mol. Its IUPAC name is 1-[3-fluoro-4-(2-methoxyethylsulfanyl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-fluoro-4-(2-methoxyethylsulfanyl)phenyl]ethanamine
PubChem CID43446175
Molecular FormulaC11H16FNOS
Molecular Weight229.32 g/mol
Exact Mass229.09
IUPAC Name1-[3-fluoro-4-(2-methoxyethylsulfanyl)phenyl]ethanamine
SMILESCOCCSc1ccc(C(C)N)cc1F
InChIInChI=1S/C11H16FNOS/c1-8(13)9-3-4-11(10(12)7-9)15-6-5-14-2/h3-4,7-8H,5-6,13H2,1-2H3
InChIKeyDOQSOUPXZLHVQI-UHFFFAOYSA-N
XLogP2.58
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.58
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(2-methoxyethylsulfanyl)phenyl]ethanamine?
The IUPAC name of 1-[3-fluoro-4-(2-methoxyethylsulfanyl)phenyl]ethanamine (CID 43446175) is 1-[3-fluoro-4-(2-methoxyethylsulfanyl)phenyl]ethanamine.
What is the SMILES notation for 1-[3-fluoro-4-(2-methoxyethylsulfanyl)phenyl]ethanamine?
The canonical SMILES for 1-[3-fluoro-4-(2-methoxyethylsulfanyl)phenyl]ethanamine is COCCSc1ccc(C(C)N)cc1F.
What is the InChIKey of 1-[3-fluoro-4-(2-methoxyethylsulfanyl)phenyl]ethanamine?
The InChIKey is DOQSOUPXZLHVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNOS/c1-8(13)9-3-4-11(10(12)7-9)15-6-5-14-2/h3-4,7-8H,5-6,13H2,1-2H3.
What are the key properties of 1-[3-fluoro-4-(2-methoxyethylsulfanyl)phenyl]ethanamine?
1-[3-fluoro-4-(2-methoxyethylsulfanyl)phenyl]ethanamine has a molecular weight of 229.32 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(2-methoxyethylsulfanyl)phenyl]ethanamine is sourced from PubChem (CID 43446175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).