6-fluoro-5,5-bis(fluoromethyl)-4-(oxomethylidene)hexanoic acid

C9H11F3O3 — CID 141110172

IUPAC6-fluoro-5,5-bis(fluoromethyl)-4-(oxomethylidene)hexanoic acid
SMILESO=C=C(CCC(=O)O)C(CF)(CF)CF
InChIInChI=1S/C9H11F3O3/c10-4-9(5-11,6-12)7(3-13)1-2-8(14)15/h1-2,4-6H2,(H,14,15)
InChIKeyIQTMCGVULJJINO-UHFFFAOYSA-N
MW224.18 g/mol
LogP1.50
Rot. Bonds7

About 6-fluoro-5,5-bis(fluoromethyl)-4-(oxomethylidene)hexanoic acid

6-fluoro-5,5-bis(fluoromethyl)-4-(oxomethylidene)hexanoic acid (PubChem CID 141110172) has the molecular formula C9H11F3O3 and a molecular weight of 224.18 g/mol. Its IUPAC name is 6-fluoro-5,5-bis(fluoromethyl)-4-(oxomethylidene)hexanoic acid.

Molecular Properties

Compound Name6-fluoro-5,5-bis(fluoromethyl)-4-(oxomethylidene)hexanoic acid
PubChem CID141110172
Molecular FormulaC9H11F3O3
Molecular Weight224.18 g/mol
Exact Mass224.07
IUPAC Name6-fluoro-5,5-bis(fluoromethyl)-4-(oxomethylidene)hexanoic acid
SMILESO=C=C(CCC(=O)O)C(CF)(CF)CF
InChIInChI=1S/C9H11F3O3/c10-4-9(5-11,6-12)7(3-13)1-2-8(14)15/h1-2,4-6H2,(H,14,15)
InChIKeyIQTMCGVULJJINO-UHFFFAOYSA-N
XLogP1.50
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5,5-bis(fluoromethyl)-4-(oxomethylidene)hexanoic acid?
The IUPAC name of 6-fluoro-5,5-bis(fluoromethyl)-4-(oxomethylidene)hexanoic acid (CID 141110172) is 6-fluoro-5,5-bis(fluoromethyl)-4-(oxomethylidene)hexanoic acid.
What is the SMILES notation for 6-fluoro-5,5-bis(fluoromethyl)-4-(oxomethylidene)hexanoic acid?
The canonical SMILES for 6-fluoro-5,5-bis(fluoromethyl)-4-(oxomethylidene)hexanoic acid is O=C=C(CCC(=O)O)C(CF)(CF)CF.
What is the InChIKey of 6-fluoro-5,5-bis(fluoromethyl)-4-(oxomethylidene)hexanoic acid?
The InChIKey is IQTMCGVULJJINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O3/c10-4-9(5-11,6-12)7(3-13)1-2-8(14)15/h1-2,4-6H2,(H,14,15).
What are the key properties of 6-fluoro-5,5-bis(fluoromethyl)-4-(oxomethylidene)hexanoic acid?
6-fluoro-5,5-bis(fluoromethyl)-4-(oxomethylidene)hexanoic acid has a molecular weight of 224.18 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5,5-bis(fluoromethyl)-4-(oxomethylidene)hexanoic acid is sourced from PubChem (CID 141110172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).