4-oxo-4-(2-propoxyethylamino)butanoyl fluoride

C9H16FNO3 — CID 162530698

IUPAC4-oxo-4-(2-propoxyethylamino)butanoyl fluoride
SMILESCCCOCCNC(=O)CCC(=O)F
InChIInChI=1S/C9H16FNO3/c1-2-6-14-7-5-11-9(13)4-3-8(10)12/h2-7H2,1H3,(H,11,13)
InChIKeyARFVANSWRJWRPQ-UHFFFAOYSA-N
MW205.23 g/mol
LogP0.81
Rot. Bonds8

About 4-oxo-4-(2-propoxyethylamino)butanoyl fluoride

4-oxo-4-(2-propoxyethylamino)butanoyl fluoride (PubChem CID 162530698) has the molecular formula C9H16FNO3 and a molecular weight of 205.23 g/mol. Its IUPAC name is 4-oxo-4-(2-propoxyethylamino)butanoyl fluoride.

Molecular Properties

Compound Name4-oxo-4-(2-propoxyethylamino)butanoyl fluoride
PubChem CID162530698
Molecular FormulaC9H16FNO3
Molecular Weight205.23 g/mol
Exact Mass205.11
IUPAC Name4-oxo-4-(2-propoxyethylamino)butanoyl fluoride
SMILESCCCOCCNC(=O)CCC(=O)F
InChIInChI=1S/C9H16FNO3/c1-2-6-14-7-5-11-9(13)4-3-8(10)12/h2-7H2,1H3,(H,11,13)
InChIKeyARFVANSWRJWRPQ-UHFFFAOYSA-N
XLogP0.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Butanamide, N-(4-(4-morpholinyl)-4-oxobutyl)-
CID 3067789
3-fluoro-N-[2-(2-propoxyethoxy)ethyl]propanamide
CID 135199615
4-[2-[2-[2-[(4-Fluoro-4-oxobutanoyl)amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl fluoride
CID 135291935
N-[2-fluoro-3-[2-[2-[2-(methylamino)ethoxy]ethylamino]ethoxy]propyl]acetamide
CID 142616700
N-[2-fluoro-3-[2-(methylamino)ethoxy]propyl]butanamide
CID 142623140
N-[2-fluoro-3-[2-(methylamino)ethoxy]propyl]acetamide
CID 153390661
4-Oxo-4-[2-(2-sulfanylethoxy)ethylamino]butanoyl fluoride
CID 154676723
N-[2-fluoro-3-[2-(methylamino)ethoxy]propyl]propanamide
CID 155741079
N-[2-(3-fluoropropoxy)ethyl]-2-methylpropanamide
CID 156794580
N-[2-fluoro-3-[2-(methylamino)ethoxy]propyl]-2-methylbutanamide
CID 166800912
N-[3-[2-(ethylamino)ethoxy]-2-fluorobutyl]propanamide
CID 170061761
N'-[2-[2-(tert-butylamino)ethoxy]ethyl]-N-(3,3,3-trifluoropropyl)butanediamide
CID 170312252

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(2-propoxyethylamino)butanoyl fluoride?
The IUPAC name of 4-oxo-4-(2-propoxyethylamino)butanoyl fluoride (CID 162530698) is 4-oxo-4-(2-propoxyethylamino)butanoyl fluoride.
What is the SMILES notation for 4-oxo-4-(2-propoxyethylamino)butanoyl fluoride?
The canonical SMILES for 4-oxo-4-(2-propoxyethylamino)butanoyl fluoride is CCCOCCNC(=O)CCC(=O)F.
What is the InChIKey of 4-oxo-4-(2-propoxyethylamino)butanoyl fluoride?
The InChIKey is ARFVANSWRJWRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FNO3/c1-2-6-14-7-5-11-9(13)4-3-8(10)12/h2-7H2,1H3,(H,11,13).
What are the key properties of 4-oxo-4-(2-propoxyethylamino)butanoyl fluoride?
4-oxo-4-(2-propoxyethylamino)butanoyl fluoride has a molecular weight of 205.23 g/mol, XLogP of 0.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(2-propoxyethylamino)butanoyl fluoride is sourced from PubChem (CID 162530698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).