3-cyclopropyl-2,2-difluoro-3-oxopropanoic acid

C6H6F2O3 — CID 91647575

IUPAC3-cyclopropyl-2,2-difluoro-3-oxopropanoic acid
SMILESO=C(O)C(F)(F)C(=O)C1CC1
InChIInChI=1S/C6H6F2O3/c7-6(8,5(10)11)4(9)3-1-2-3/h3H,1-2H2,(H,10,11)
InChIKeyQOCHWUBCFLGEGX-UHFFFAOYSA-N
MW164.11 g/mol
LogP0.69
Rot. Bonds3

About 3-cyclopropyl-2,2-difluoro-3-oxopropanoic acid

3-cyclopropyl-2,2-difluoro-3-oxopropanoic acid (PubChem CID 91647575) has the molecular formula C6H6F2O3 and a molecular weight of 164.11 g/mol. Its IUPAC name is 3-cyclopropyl-2,2-difluoro-3-oxopropanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-2,2-difluoro-3-oxopropanoic acid
PubChem CID91647575
Molecular FormulaC6H6F2O3
Molecular Weight164.11 g/mol
Exact Mass164.03
IUPAC Name3-cyclopropyl-2,2-difluoro-3-oxopropanoic acid
SMILESO=C(O)C(F)(F)C(=O)C1CC1
InChIInChI=1S/C6H6F2O3/c7-6(8,5(10)11)4(9)3-1-2-3/h3H,1-2H2,(H,10,11)
InChIKeyQOCHWUBCFLGEGX-UHFFFAOYSA-N
XLogP0.69
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.11
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-cyclopropyl-2,2-difluoroethanone
CID 112574621
2,2-difluoropropanedioic acid
CID 10130002
1-cyclopentyl-2,2,2-trifluoroethanone
CID 15002815
bicyclo[2.2.2]octane;bis(2,2,2-trifluoroacetic acid)
CID 87462470
ethyl 2,2-difluoro-3-(4-methylcyclohexyl)-3-oxopropanoate
CID 62394136
2,2,3-trifluoro-3-oxopropanoic acid
CID 57488659
cyclopropanamine;bis(2,2,2-trifluoroacetic acid)
CID 162300046
4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylic acid
CID 91321948
2,2,2-trifluoro-1-(4-methoxycyclohexyl)ethanone
CID 66706358
cyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 68531631
cyclopentanol;2,2,2-trifluoroacetic acid
CID 175723828
(3R,6R)-6-(1,1-difluoroethyl)piperidine-3-carboxylic acid
CID 162591493

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2,2-difluoro-3-oxopropanoic acid?
The IUPAC name of 3-cyclopropyl-2,2-difluoro-3-oxopropanoic acid (CID 91647575) is 3-cyclopropyl-2,2-difluoro-3-oxopropanoic acid.
What is the SMILES notation for 3-cyclopropyl-2,2-difluoro-3-oxopropanoic acid?
The canonical SMILES for 3-cyclopropyl-2,2-difluoro-3-oxopropanoic acid is O=C(O)C(F)(F)C(=O)C1CC1.
What is the InChIKey of 3-cyclopropyl-2,2-difluoro-3-oxopropanoic acid?
The InChIKey is QOCHWUBCFLGEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2O3/c7-6(8,5(10)11)4(9)3-1-2-3/h3H,1-2H2,(H,10,11).
What are the key properties of 3-cyclopropyl-2,2-difluoro-3-oxopropanoic acid?
3-cyclopropyl-2,2-difluoro-3-oxopropanoic acid has a molecular weight of 164.11 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2,2-difluoro-3-oxopropanoic acid is sourced from PubChem (CID 91647575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).