[3-fluoro-4-(2-methoxyethylsulfanylmethyl)phenyl]methanamine

C11H16FNOS — CID 43529844

IUPAC[3-fluoro-4-(2-methoxyethylsulfanylmethyl)phenyl]methanamine
SMILESCOCCSCc1ccc(CN)cc1F
InChIInChI=1S/C11H16FNOS/c1-14-4-5-15-8-10-3-2-9(7-13)6-11(10)12/h2-3,6H,4-5,7-8,13H2,1H3
InChIKeyVCCMTTJLZRKDDZ-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.16
Rot. Bonds6

About [3-fluoro-4-(2-methoxyethylsulfanylmethyl)phenyl]methanamine

[3-fluoro-4-(2-methoxyethylsulfanylmethyl)phenyl]methanamine (PubChem CID 43529844) has the molecular formula C11H16FNOS and a molecular weight of 229.32 g/mol. Its IUPAC name is [3-fluoro-4-(2-methoxyethylsulfanylmethyl)phenyl]methanamine.

Molecular Properties

Compound Name[3-fluoro-4-(2-methoxyethylsulfanylmethyl)phenyl]methanamine
PubChem CID43529844
Molecular FormulaC11H16FNOS
Molecular Weight229.32 g/mol
Exact Mass229.09
IUPAC Name[3-fluoro-4-(2-methoxyethylsulfanylmethyl)phenyl]methanamine
SMILESCOCCSCc1ccc(CN)cc1F
InChIInChI=1S/C11H16FNOS/c1-14-4-5-15-8-10-3-2-9(7-13)6-11(10)12/h2-3,6H,4-5,7-8,13H2,1H3
InChIKeyVCCMTTJLZRKDDZ-UHFFFAOYSA-N
XLogP2.16
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.16
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 [3-fluoro-4-(2-methoxyethylsulfanylmethyl)phenyl]methanamine?
The IUPAC name of [3-fluoro-4-(2-methoxyethylsulfanylmethyl)phenyl]methanamine (CID 43529844) is [3-fluoro-4-(2-methoxyethylsulfanylmethyl)phenyl]methanamine.
What is the SMILES notation for [3-fluoro-4-(2-methoxyethylsulfanylmethyl)phenyl]methanamine?
The canonical SMILES for [3-fluoro-4-(2-methoxyethylsulfanylmethyl)phenyl]methanamine is COCCSCc1ccc(CN)cc1F.
What is the InChIKey of [3-fluoro-4-(2-methoxyethylsulfanylmethyl)phenyl]methanamine?
The InChIKey is VCCMTTJLZRKDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNOS/c1-14-4-5-15-8-10-3-2-9(7-13)6-11(10)12/h2-3,6H,4-5,7-8,13H2,1H3.
What are the key properties of [3-fluoro-4-(2-methoxyethylsulfanylmethyl)phenyl]methanamine?
[3-fluoro-4-(2-methoxyethylsulfanylmethyl)phenyl]methanamine has a molecular weight of 229.32 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(2-methoxyethylsulfanylmethyl)phenyl]methanamine is sourced from PubChem (CID 43529844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).