1-fluoropropyl 3-oxobutanoate

C7H11FO3 — CID 172685853

IUPAC1-fluoropropyl 3-oxobutanoate
SMILESCCC(F)OC(=O)CC(C)=O
InChIInChI=1S/C7H11FO3/c1-3-6(8)11-7(10)4-5(2)9/h6H,3-4H2,1-2H3
InChIKeyBAHYEVCIAAUDIC-UHFFFAOYSA-N
MW162.16 g/mol
LogP1.21
Rot. Bonds4

About 1-fluoropropyl 3-oxobutanoate

1-fluoropropyl 3-oxobutanoate (PubChem CID 172685853) has the molecular formula C7H11FO3 and a molecular weight of 162.16 g/mol. Its IUPAC name is 1-fluoropropyl 3-oxobutanoate.

Molecular Properties

Compound Name1-fluoropropyl 3-oxobutanoate
PubChem CID172685853
Molecular FormulaC7H11FO3
Molecular Weight162.16 g/mol
Exact Mass162.07
IUPAC Name1-fluoropropyl 3-oxobutanoate
SMILESCCC(F)OC(=O)CC(C)=O
InChIInChI=1S/C7H11FO3/c1-3-6(8)11-7(10)4-5(2)9/h6H,3-4H2,1-2H3
InChIKeyBAHYEVCIAAUDIC-UHFFFAOYSA-N
XLogP1.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.16
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-silylethyl 3-oxobutanoate
CID 175146910
1-hydroxybutyl 3-oxobutanoate
CID 19891073
methyl (3R)-3-[(3R)-3-(3-oxobutanoyloxy)butanoyl]oxybutanoate
CID 58092548
[(2S)-1-ethoxy-1-oxopropan-2-yl] 3-oxobutanoate
CID 12529181
1-fluoropropyl 2,2,2-trifluoroacetate
CID 151523530
ethyl 3-oxobutanoate;propan-2-ol
CID 22062382
1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 3-oxobutanoate
CID 71749587
alumane;methyl 3-oxobutanoate;bis(propan-2-ol)
CID 174389281
ethyl 3-oxobutanoate;bis(propan-2-ol);titanium
CID 175003512
bis(ethyl 3-oxobutanoate);bis(propan-2-ol);titanium
CID 173023205
3-oxobutanoyl 3-oxobutanoate
CID 18751461
1-fluoropropyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enamide
CID 88627318

Frequently Asked Questions

What is the IUPAC name of 1-fluoropropyl 3-oxobutanoate?
The IUPAC name of 1-fluoropropyl 3-oxobutanoate (CID 172685853) is 1-fluoropropyl 3-oxobutanoate.
What is the SMILES notation for 1-fluoropropyl 3-oxobutanoate?
The canonical SMILES for 1-fluoropropyl 3-oxobutanoate is CCC(F)OC(=O)CC(C)=O.
What is the InChIKey of 1-fluoropropyl 3-oxobutanoate?
The InChIKey is BAHYEVCIAAUDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO3/c1-3-6(8)11-7(10)4-5(2)9/h6H,3-4H2,1-2H3.
What are the key properties of 1-fluoropropyl 3-oxobutanoate?
1-fluoropropyl 3-oxobutanoate has a molecular weight of 162.16 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoropropyl 3-oxobutanoate is sourced from PubChem (CID 172685853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).