propyl 2,4-difluoro-3-oxobutanoate

C7H10F2O3 — CID 165358271

IUPACpropyl 2,4-difluoro-3-oxobutanoate
SMILESCCCOC(=O)C(F)C(=O)CF
InChIInChI=1S/C7H10F2O3/c1-2-3-12-7(11)6(9)5(10)4-8/h6H,2-4H2,1H3
InChIKeyXWXDUTGWPTWTHN-UHFFFAOYSA-N
MW180.15 g/mol
LogP0.82
Rot. Bonds5

About propyl 2,4-difluoro-3-oxobutanoate

propyl 2,4-difluoro-3-oxobutanoate (PubChem CID 165358271) has the molecular formula C7H10F2O3 and a molecular weight of 180.15 g/mol. Its IUPAC name is propyl 2,4-difluoro-3-oxobutanoate.

Molecular Properties

Compound Namepropyl 2,4-difluoro-3-oxobutanoate
PubChem CID165358271
Molecular FormulaC7H10F2O3
Molecular Weight180.15 g/mol
Exact Mass180.06
IUPAC Namepropyl 2,4-difluoro-3-oxobutanoate
SMILESCCCOC(=O)C(F)C(=O)CF
InChIInChI=1S/C7H10F2O3/c1-2-3-12-7(11)6(9)5(10)4-8/h6H,2-4H2,1H3
InChIKeyXWXDUTGWPTWTHN-UHFFFAOYSA-N
XLogP0.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.15
LogP ≤ 50.82
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

propyl 2-bromo-2-fluoroacetate
CID 134352619
propyl 2-fluoroacetate
CID 24957
dipropyl 2,3-diiodobutanedioate
CID 87640369
propyl 4-fluoro-3-oxohexanoate
CID 18504197
dipropyl 2,3-dimethoxybutanedioate
CID 139989452
propyl (2S)-2-chloropropanoate
CID 40565872
propyl (2R)-2-methylbutanoate
CID 86306230
propyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 57168627
propyl 2-amino-3-oxobutanoate
CID 174900765
propyl (2R)-2-amino-3-hydroxypropanoate
CID 55281348
CID 175808043
CID 175808043
2-hydroxy-3-oxo-3-propoxypropanoic acid
CID 21477330

Frequently Asked Questions

What is the IUPAC name of propyl 2,4-difluoro-3-oxobutanoate?
The IUPAC name of propyl 2,4-difluoro-3-oxobutanoate (CID 165358271) is propyl 2,4-difluoro-3-oxobutanoate.
What is the SMILES notation for propyl 2,4-difluoro-3-oxobutanoate?
The canonical SMILES for propyl 2,4-difluoro-3-oxobutanoate is CCCOC(=O)C(F)C(=O)CF.
What is the InChIKey of propyl 2,4-difluoro-3-oxobutanoate?
The InChIKey is XWXDUTGWPTWTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2O3/c1-2-3-12-7(11)6(9)5(10)4-8/h6H,2-4H2,1H3.
What are the key properties of propyl 2,4-difluoro-3-oxobutanoate?
propyl 2,4-difluoro-3-oxobutanoate has a molecular weight of 180.15 g/mol, XLogP of 0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2,4-difluoro-3-oxobutanoate is sourced from PubChem (CID 165358271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).