N-[(5-fluoro-3-pyridinyl)methyl]-2-methylsulfinylethanamine

C9H13FN2OS — CID 104953724

IUPACN-[(5-fluoro-3-pyridinyl)methyl]-2-methylsulfinylethanamine
SMILESCS(=O)CCNCc1cncc(F)c1
InChIInChI=1S/C9H13FN2OS/c1-14(13)3-2-11-5-8-4-9(10)7-12-6-8/h4,6-7,11H,2-3,5H2,1H3
InChIKeyJTESZVLUKFTFQD-UHFFFAOYSA-N
MW216.28 g/mol
LogP0.69
Rot. Bonds5

About N-[(5-fluoro-3-pyridinyl)methyl]-2-methylsulfinylethanamine

N-[(5-fluoro-3-pyridinyl)methyl]-2-methylsulfinylethanamine (PubChem CID 104953724) has the molecular formula C9H13FN2OS and a molecular weight of 216.28 g/mol. Its IUPAC name is N-[(5-fluoro-3-pyridinyl)methyl]-2-methylsulfinylethanamine.

Molecular Properties

Compound NameN-[(5-fluoro-3-pyridinyl)methyl]-2-methylsulfinylethanamine
PubChem CID104953724
Molecular FormulaC9H13FN2OS
Molecular Weight216.28 g/mol
Exact Mass216.07
IUPAC NameN-[(5-fluoro-3-pyridinyl)methyl]-2-methylsulfinylethanamine
SMILESCS(=O)CCNCc1cncc(F)c1
InChIInChI=1S/C9H13FN2OS/c1-14(13)3-2-11-5-8-4-9(10)7-12-6-8/h4,6-7,11H,2-3,5H2,1H3
InChIKeyJTESZVLUKFTFQD-UHFFFAOYSA-N
XLogP0.69
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.69
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

N-[2-[(5-fluoro-3-pyridinyl)methylamino]ethyl]acetamide
CID 104953358
2-methylsulfinyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
CID 115632551
3-[(5-fluoro-3-pyridinyl)methylamino]propanamide
CID 104953901
1-N-[(5-fluoro-3-pyridinyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 104953350
N-[(5-fluoro-3-pyridinyl)methyl]-2,3-dimethylbutan-1-amine
CID 104953752
N-[(5-fluoro-3-pyridinyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 104953835
N-[(4-bromo-3-fluorophenyl)methyl]-2-methylsulfinylethanamine
CID 115702492
N-[2-[(5-fluoro-3-pyridinyl)methylamino]ethyl]-4-methylbenzamide
CID 104953550
N-[(3,4-dimethylphenyl)methyl]-2-[(S)-methylsulfinyl]ethanamine
CID 97070832
N-[(5-fluoro-3-pyridinyl)methyl]-3-methylbut-2-en-1-amine
CID 103527914
4-[[(5-fluoro-3-pyridinyl)methylamino]methyl]benzaldehyde
CID 134293937
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylsulfinylethanamine
CID 115632650

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-3-pyridinyl)methyl]-2-methylsulfinylethanamine?
The IUPAC name of N-[(5-fluoro-3-pyridinyl)methyl]-2-methylsulfinylethanamine (CID 104953724) is N-[(5-fluoro-3-pyridinyl)methyl]-2-methylsulfinylethanamine.
What is the SMILES notation for N-[(5-fluoro-3-pyridinyl)methyl]-2-methylsulfinylethanamine?
The canonical SMILES for N-[(5-fluoro-3-pyridinyl)methyl]-2-methylsulfinylethanamine is CS(=O)CCNCc1cncc(F)c1.
What is the InChIKey of N-[(5-fluoro-3-pyridinyl)methyl]-2-methylsulfinylethanamine?
The InChIKey is JTESZVLUKFTFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2OS/c1-14(13)3-2-11-5-8-4-9(10)7-12-6-8/h4,6-7,11H,2-3,5H2,1H3.
What are the key properties of N-[(5-fluoro-3-pyridinyl)methyl]-2-methylsulfinylethanamine?
N-[(5-fluoro-3-pyridinyl)methyl]-2-methylsulfinylethanamine has a molecular weight of 216.28 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-3-pyridinyl)methyl]-2-methylsulfinylethanamine is sourced from PubChem (CID 104953724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).