3-oxo-3-(propylamino)propanoyl fluoride

C6H10FNO2 — CID 90168243

IUPAC3-oxo-3-(propylamino)propanoyl fluoride
SMILESCCCNC(=O)CC(=O)F
InChIInChI=1S/C6H10FNO2/c1-2-3-8-6(10)4-5(7)9/h2-4H2,1H3,(H,8,10)
InChIKeyXKCGCCIEKUYALG-UHFFFAOYSA-N
MW147.15 g/mol
LogP0.40
Rot. Bonds4

About 3-oxo-3-(propylamino)propanoyl fluoride

3-oxo-3-(propylamino)propanoyl fluoride (PubChem CID 90168243) has the molecular formula C6H10FNO2 and a molecular weight of 147.15 g/mol. Its IUPAC name is 3-oxo-3-(propylamino)propanoyl fluoride.

Molecular Properties

Compound Name3-oxo-3-(propylamino)propanoyl fluoride
PubChem CID90168243
Molecular FormulaC6H10FNO2
Molecular Weight147.15 g/mol
Exact Mass147.07
IUPAC Name3-oxo-3-(propylamino)propanoyl fluoride
SMILESCCCNC(=O)CC(=O)F
InChIInChI=1S/C6H10FNO2/c1-2-3-8-6(10)4-5(7)9/h2-4H2,1H3,(H,8,10)
InChIKeyXKCGCCIEKUYALG-UHFFFAOYSA-N
XLogP0.40
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.15
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(propylamino)propanoyl fluoride?
The IUPAC name of 3-oxo-3-(propylamino)propanoyl fluoride (CID 90168243) is 3-oxo-3-(propylamino)propanoyl fluoride.
What is the SMILES notation for 3-oxo-3-(propylamino)propanoyl fluoride?
The canonical SMILES for 3-oxo-3-(propylamino)propanoyl fluoride is CCCNC(=O)CC(=O)F.
What is the InChIKey of 3-oxo-3-(propylamino)propanoyl fluoride?
The InChIKey is XKCGCCIEKUYALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10FNO2/c1-2-3-8-6(10)4-5(7)9/h2-4H2,1H3,(H,8,10).
What are the key properties of 3-oxo-3-(propylamino)propanoyl fluoride?
3-oxo-3-(propylamino)propanoyl fluoride has a molecular weight of 147.15 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(propylamino)propanoyl fluoride is sourced from PubChem (CID 90168243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).