2,4-difluoro-3-oxoheptanoic acid

C7H10F2O3 — CID 175385546

IUPAC2,4-difluoro-3-oxoheptanoic acid
SMILESCCCC(F)C(=O)C(F)C(=O)O
InChIInChI=1S/C7H10F2O3/c1-2-3-4(8)6(10)5(9)7(11)12/h4-5H,2-3H2,1H3,(H,11,12)
InChIKeyDNPFLMCATJXPBU-UHFFFAOYSA-N
MW180.15 g/mol
LogP1.12
Rot. Bonds5

About 2,4-difluoro-3-oxoheptanoic acid

2,4-difluoro-3-oxoheptanoic acid (PubChem CID 175385546) has the molecular formula C7H10F2O3 and a molecular weight of 180.15 g/mol. Its IUPAC name is 2,4-difluoro-3-oxoheptanoic acid.

Molecular Properties

Compound Name2,4-difluoro-3-oxoheptanoic acid
PubChem CID175385546
Molecular FormulaC7H10F2O3
Molecular Weight180.15 g/mol
Exact Mass180.06
IUPAC Name2,4-difluoro-3-oxoheptanoic acid
SMILESCCCC(F)C(=O)C(F)C(=O)O
InChIInChI=1S/C7H10F2O3/c1-2-3-4(8)6(10)5(9)7(11)12/h4-5H,2-3H2,1H3,(H,11,12)
InChIKeyDNPFLMCATJXPBU-UHFFFAOYSA-N
XLogP1.12
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.15
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,4-difluoro-3-oxoheptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-ethoxy-2,4-difluoro-3-oxohept-6-enoic acid
CID 175392512
2-fluoro-N,N-dimethylpentanamide
CID 135391133
2-fluoroundecanoic acid
CID 24976101
2-amino-3-fluorohexanoic acid
CID 2737444
azane;carbonic acid;1,1-difluorobutane;2-methylpropane
CID 174591461
CID 10177012
CID 10177012
2-(1-fluorobutylamino)propanoic acid
CID 87722043
2-fluoro-5-hydroxyheptanoic acid
CID 141415145
(2R)-2-(diethylamino)pentanoic acid
CID 30030442
2-(trifluoromethyl)pentanoic acid
CID 20539748
2-(pentafluoro-λ6-sulfanyl)pentanoic acid
CID 25263549
2-ethylpentanoic acid
CID 30020

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-3-oxoheptanoic acid?
The IUPAC name of 2,4-difluoro-3-oxoheptanoic acid (CID 175385546) is 2,4-difluoro-3-oxoheptanoic acid.
What is the SMILES notation for 2,4-difluoro-3-oxoheptanoic acid?
The canonical SMILES for 2,4-difluoro-3-oxoheptanoic acid is CCCC(F)C(=O)C(F)C(=O)O.
What is the InChIKey of 2,4-difluoro-3-oxoheptanoic acid?
The InChIKey is DNPFLMCATJXPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2O3/c1-2-3-4(8)6(10)5(9)7(11)12/h4-5H,2-3H2,1H3,(H,11,12).
What are the key properties of 2,4-difluoro-3-oxoheptanoic acid?
2,4-difluoro-3-oxoheptanoic acid has a molecular weight of 180.15 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-3-oxoheptanoic acid is sourced from PubChem (CID 175385546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).