N-[2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propyl]-2-sulfanylpropanamide

C13H27FN2O3S — CID 167242955

IUPACN-[2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propyl]-2-sulfanylpropanamide
SMILESCC(C)NCCOCCOCC(F)CNC(=O)C(C)S
InChIInChI=1S/C13H27FN2O3S/c1-10(2)15-4-5-18-6-7-19-9-12(14)8-16-13(17)11(3)20/h10-12,15,20H,4-9H2,1-3H3,(H,16,17)
InChIKeyHFNHSPFUMXRLGG-UHFFFAOYSA-N
MW310.44 g/mol
LogP0.79
Rot. Bonds12

About N-[2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propyl]-2-sulfanylpropanamide

N-[2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propyl]-2-sulfanylpropanamide (PubChem CID 167242955) has the molecular formula C13H27FN2O3S and a molecular weight of 310.44 g/mol. Its IUPAC name is N-[2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propyl]-2-sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propyl]-2-sulfanylpropanamide
PubChem CID167242955
Molecular FormulaC13H27FN2O3S
Molecular Weight310.44 g/mol
Exact Mass310.17
IUPAC NameN-[2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propyl]-2-sulfanylpropanamide
SMILESCC(C)NCCOCCOCC(F)CNC(=O)C(C)S
InChIInChI=1S/C13H27FN2O3S/c1-10(2)15-4-5-18-6-7-19-9-12(14)8-16-13(17)11(3)20/h10-12,15,20H,4-9H2,1-3H3,(H,16,17)
InChIKeyHFNHSPFUMXRLGG-UHFFFAOYSA-N
XLogP0.79
TPSA59.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propyl]-2-sulfanylpropanamide?
The IUPAC name of N-[2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propyl]-2-sulfanylpropanamide (CID 167242955) is N-[2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propyl]-2-sulfanylpropanamide.
What is the SMILES notation for N-[2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propyl]-2-sulfanylpropanamide?
The canonical SMILES for N-[2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propyl]-2-sulfanylpropanamide is CC(C)NCCOCCOCC(F)CNC(=O)C(C)S.
What is the InChIKey of N-[2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propyl]-2-sulfanylpropanamide?
The InChIKey is HFNHSPFUMXRLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27FN2O3S/c1-10(2)15-4-5-18-6-7-19-9-12(14)8-16-13(17)11(3)20/h10-12,15,20H,4-9H2,1-3H3,(H,16,17).
What are the key properties of N-[2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propyl]-2-sulfanylpropanamide?
N-[2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propyl]-2-sulfanylpropanamide has a molecular weight of 310.44 g/mol, XLogP of 0.79, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propyl]-2-sulfanylpropanamide is sourced from PubChem (CID 167242955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).