N-[2-fluoro-3-methyl-3-[2-(1-sulfanylethylamino)ethoxy]butyl]propanamide

C12H25FN2O2S — CID 163695655

IUPACN-[2-fluoro-3-methyl-3-[2-(1-sulfanylethylamino)ethoxy]butyl]propanamide
SMILESCCC(=O)NCC(F)C(C)(C)OCCNC(C)S
InChIInChI=1S/C12H25FN2O2S/c1-5-11(16)15-8-10(13)12(3,4)17-7-6-14-9(2)18/h9-10,14,18H,5-8H2,1-4H3,(H,15,16)
InChIKeyJWSNZTLYPFQTAM-UHFFFAOYSA-N
MW280.41 g/mol
LogP1.51
Rot. Bonds9

About N-[2-fluoro-3-methyl-3-[2-(1-sulfanylethylamino)ethoxy]butyl]propanamide

N-[2-fluoro-3-methyl-3-[2-(1-sulfanylethylamino)ethoxy]butyl]propanamide (PubChem CID 163695655) has the molecular formula C12H25FN2O2S and a molecular weight of 280.41 g/mol. Its IUPAC name is N-[2-fluoro-3-methyl-3-[2-(1-sulfanylethylamino)ethoxy]butyl]propanamide.

Molecular Properties

Compound NameN-[2-fluoro-3-methyl-3-[2-(1-sulfanylethylamino)ethoxy]butyl]propanamide
PubChem CID163695655
Molecular FormulaC12H25FN2O2S
Molecular Weight280.41 g/mol
Exact Mass280.16
IUPAC NameN-[2-fluoro-3-methyl-3-[2-(1-sulfanylethylamino)ethoxy]butyl]propanamide
SMILESCCC(=O)NCC(F)C(C)(C)OCCNC(C)S
InChIInChI=1S/C12H25FN2O2S/c1-5-11(16)15-8-10(13)12(3,4)17-7-6-14-9(2)18/h9-10,14,18H,5-8H2,1-4H3,(H,15,16)
InChIKeyJWSNZTLYPFQTAM-UHFFFAOYSA-N
XLogP1.51
TPSA50.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-methyl-3-[2-(1-sulfanylethylamino)ethoxy]butyl]propanamide?
The IUPAC name of N-[2-fluoro-3-methyl-3-[2-(1-sulfanylethylamino)ethoxy]butyl]propanamide (CID 163695655) is N-[2-fluoro-3-methyl-3-[2-(1-sulfanylethylamino)ethoxy]butyl]propanamide.
What is the SMILES notation for N-[2-fluoro-3-methyl-3-[2-(1-sulfanylethylamino)ethoxy]butyl]propanamide?
The canonical SMILES for N-[2-fluoro-3-methyl-3-[2-(1-sulfanylethylamino)ethoxy]butyl]propanamide is CCC(=O)NCC(F)C(C)(C)OCCNC(C)S.
What is the InChIKey of N-[2-fluoro-3-methyl-3-[2-(1-sulfanylethylamino)ethoxy]butyl]propanamide?
The InChIKey is JWSNZTLYPFQTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25FN2O2S/c1-5-11(16)15-8-10(13)12(3,4)17-7-6-14-9(2)18/h9-10,14,18H,5-8H2,1-4H3,(H,15,16).
What are the key properties of N-[2-fluoro-3-methyl-3-[2-(1-sulfanylethylamino)ethoxy]butyl]propanamide?
N-[2-fluoro-3-methyl-3-[2-(1-sulfanylethylamino)ethoxy]butyl]propanamide has a molecular weight of 280.41 g/mol, XLogP of 1.51, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-3-methyl-3-[2-(1-sulfanylethylamino)ethoxy]butyl]propanamide is sourced from PubChem (CID 163695655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).