5-fluoro-4-(fluoromethyl)-3-(2-oxoethyl)pentanoic acid

C8H12F2O3 — CID 174514863

IUPAC5-fluoro-4-(fluoromethyl)-3-(2-oxoethyl)pentanoic acid
SMILESO=CCC(CC(=O)O)C(CF)CF
InChIInChI=1S/C8H12F2O3/c9-4-7(5-10)6(1-2-11)3-8(12)13/h2,6-7H,1,3-5H2,(H,12,13)
InChIKeyCYXUFZKSOHDBPT-UHFFFAOYSA-N
MW194.18 g/mol
LogP1.22
Rot. Bonds7

About 5-fluoro-4-(fluoromethyl)-3-(2-oxoethyl)pentanoic acid

5-fluoro-4-(fluoromethyl)-3-(2-oxoethyl)pentanoic acid (PubChem CID 174514863) has the molecular formula C8H12F2O3 and a molecular weight of 194.18 g/mol. Its IUPAC name is 5-fluoro-4-(fluoromethyl)-3-(2-oxoethyl)pentanoic acid.

Molecular Properties

Compound Name5-fluoro-4-(fluoromethyl)-3-(2-oxoethyl)pentanoic acid
PubChem CID174514863
Molecular FormulaC8H12F2O3
Molecular Weight194.18 g/mol
Exact Mass194.08
IUPAC Name5-fluoro-4-(fluoromethyl)-3-(2-oxoethyl)pentanoic acid
SMILESO=CCC(CC(=O)O)C(CF)CF
InChIInChI=1S/C8H12F2O3/c9-4-7(5-10)6(1-2-11)3-8(12)13/h2,6-7H,1,3-5H2,(H,12,13)
InChIKeyCYXUFZKSOHDBPT-UHFFFAOYSA-N
XLogP1.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.18
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(fluoromethyl)-3-(2-oxoethyl)pentanoic acid?
The IUPAC name of 5-fluoro-4-(fluoromethyl)-3-(2-oxoethyl)pentanoic acid (CID 174514863) is 5-fluoro-4-(fluoromethyl)-3-(2-oxoethyl)pentanoic acid.
What is the SMILES notation for 5-fluoro-4-(fluoromethyl)-3-(2-oxoethyl)pentanoic acid?
The canonical SMILES for 5-fluoro-4-(fluoromethyl)-3-(2-oxoethyl)pentanoic acid is O=CCC(CC(=O)O)C(CF)CF.
What is the InChIKey of 5-fluoro-4-(fluoromethyl)-3-(2-oxoethyl)pentanoic acid?
The InChIKey is CYXUFZKSOHDBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O3/c9-4-7(5-10)6(1-2-11)3-8(12)13/h2,6-7H,1,3-5H2,(H,12,13).
What are the key properties of 5-fluoro-4-(fluoromethyl)-3-(2-oxoethyl)pentanoic acid?
5-fluoro-4-(fluoromethyl)-3-(2-oxoethyl)pentanoic acid has a molecular weight of 194.18 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(fluoromethyl)-3-(2-oxoethyl)pentanoic acid is sourced from PubChem (CID 174514863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).