N-[2-fluoro-3-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]propyl]carbamoyl fluoride

C13H23F2NO5 — CID 155455184

IUPACN-[2-fluoro-3-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]propyl]carbamoyl fluoride
SMILESCC(C)C(=O)COCCOCCOCC(F)CNC(=O)F
InChIInChI=1S/C13H23F2NO5/c1-10(2)12(17)9-21-6-4-19-3-5-20-8-11(14)7-16-13(15)18/h10-11H,3-9H2,1-2H3,(H,16,18)
InChIKeyWKTJEQLRZQIXQL-UHFFFAOYSA-N
MW311.33 g/mol
LogP1.28
Rot. Bonds13

About N-[2-fluoro-3-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]propyl]carbamoyl fluoride

N-[2-fluoro-3-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]propyl]carbamoyl fluoride (PubChem CID 155455184) has the molecular formula C13H23F2NO5 and a molecular weight of 311.33 g/mol. Its IUPAC name is N-[2-fluoro-3-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]propyl]carbamoyl fluoride.

Molecular Properties

Compound NameN-[2-fluoro-3-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]propyl]carbamoyl fluoride
PubChem CID155455184
Molecular FormulaC13H23F2NO5
Molecular Weight311.33 g/mol
Exact Mass311.15
IUPAC NameN-[2-fluoro-3-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]propyl]carbamoyl fluoride
SMILESCC(C)C(=O)COCCOCCOCC(F)CNC(=O)F
InChIInChI=1S/C13H23F2NO5/c1-10(2)12(17)9-21-6-4-19-3-5-20-8-11(14)7-16-13(15)18/h10-11H,3-9H2,1-2H3,(H,16,18)
InChIKeyWKTJEQLRZQIXQL-UHFFFAOYSA-N
XLogP1.28
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-fluoro-3-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-2,2-dimethylpropanamide
CID 166800549
N-[2-fluoro-3-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]propyl]formamide
CID 155751945
N-[2-[2-[2-fluoro-3-(2-methylpropanoylamino)propoxy]ethoxy]ethyl]-2-methylpropanamide
CID 170442191
ethane;N-[2-fluoro-3-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-2-methylpropanamide
CID 153390518
N-[2-fluoro-3-[2-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-2-methylpropanamide
CID 138727026
3-methyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one
CID 163495040
N-[3-[2-[2-[2-[2-[2-(ethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-fluoropropyl]-2-methylpropanamide
CID 147243604
2-[2-[2-[2-fluoro-3-(2-methylpropanoylamino)propoxy]ethoxy]ethoxy]propylazanide;yttrium
CID 155706815
N-[2-fluoro-3-[2-[2-[2-[2-[2-[(2-hydroxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-2-methylpropanamide;yttrium
CID 155739438
3-methyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one;molecular hydrogen
CID 171106543
N-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]formamide
CID 145058844
N-[2-fluoro-3-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]butyl]acetamide;methanethiol
CID 169215028

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-3-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]propyl]carbamoyl fluoride?
The IUPAC name of N-[2-fluoro-3-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]propyl]carbamoyl fluoride (CID 155455184) is N-[2-fluoro-3-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]propyl]carbamoyl fluoride.
What is the SMILES notation for N-[2-fluoro-3-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]propyl]carbamoyl fluoride?
The canonical SMILES for N-[2-fluoro-3-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]propyl]carbamoyl fluoride is CC(C)C(=O)COCCOCCOCC(F)CNC(=O)F.
What is the InChIKey of N-[2-fluoro-3-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]propyl]carbamoyl fluoride?
The InChIKey is WKTJEQLRZQIXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2NO5/c1-10(2)12(17)9-21-6-4-19-3-5-20-8-11(14)7-16-13(15)18/h10-11H,3-9H2,1-2H3,(H,16,18).
What are the key properties of N-[2-fluoro-3-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]propyl]carbamoyl fluoride?
N-[2-fluoro-3-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]propyl]carbamoyl fluoride has a molecular weight of 311.33 g/mol, XLogP of 1.28, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-3-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]propyl]carbamoyl fluoride is sourced from PubChem (CID 155455184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).