3-ethyl-2,2-difluoropentanoic acid

C7H12F2O2 — CID 53443922

IUPAC3-ethyl-2,2-difluoropentanoic acid
SMILESCCC(CC)C(F)(F)C(=O)O
InChIInChI=1S/C7H12F2O2/c1-3-5(4-2)7(8,9)6(10)11/h5H,3-4H2,1-2H3,(H,10,11)
InChIKeyOVKXQURIOMPYBT-UHFFFAOYSA-N
MW166.17 g/mol
LogP2.14
Rot. Bonds4

About 3-ethyl-2,2-difluoropentanoic acid

3-ethyl-2,2-difluoropentanoic acid (PubChem CID 53443922) has the molecular formula C7H12F2O2 and a molecular weight of 166.17 g/mol. Its IUPAC name is 3-ethyl-2,2-difluoropentanoic acid.

Molecular Properties

Compound Name3-ethyl-2,2-difluoropentanoic acid
PubChem CID53443922
Molecular FormulaC7H12F2O2
Molecular Weight166.17 g/mol
Exact Mass166.08
IUPAC Name3-ethyl-2,2-difluoropentanoic acid
SMILESCCC(CC)C(F)(F)C(=O)O
InChIInChI=1S/C7H12F2O2/c1-3-5(4-2)7(8,9)6(10)11/h5H,3-4H2,1-2H3,(H,10,11)
InChIKeyOVKXQURIOMPYBT-UHFFFAOYSA-N
XLogP2.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.17
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-Methylpentanoic acid
CID 7755
(S)-3-methyl-pentanoic acid
CID 642230
4,4,4-Trifluoro-2-methylbutanoic acid
CID 2775536
3-Ethylpentanoic acid
CID 134460
4,4,4-Trifluoro-3-methylbutanoic acid
CID 136174
3,3-Difluorocyclobutane-1-carboxylic acid
CID 13777789
2-(Trifluoromethyl)butanoic acid
CID 17930807
(2S)-2-Fluoro-4-methylpentanoic acid
CID 45933761
4-Fluoro-4-methylpentanoic acid
CID 83815065
3,3-Difluoro-2-methylbutanoic acid
CID 105427955
rac-(1R,2R)-2-(trifluoromethyl)cyclopropane-1-carboxylic acid
CID 13379936
Npc15061
CID 853471

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,2-difluoropentanoic acid?
The IUPAC name of 3-ethyl-2,2-difluoropentanoic acid (CID 53443922) is 3-ethyl-2,2-difluoropentanoic acid.
What is the SMILES notation for 3-ethyl-2,2-difluoropentanoic acid?
The canonical SMILES for 3-ethyl-2,2-difluoropentanoic acid is CCC(CC)C(F)(F)C(=O)O.
What is the InChIKey of 3-ethyl-2,2-difluoropentanoic acid?
The InChIKey is OVKXQURIOMPYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2O2/c1-3-5(4-2)7(8,9)6(10)11/h5H,3-4H2,1-2H3,(H,10,11).
What are the key properties of 3-ethyl-2,2-difluoropentanoic acid?
3-ethyl-2,2-difluoropentanoic acid has a molecular weight of 166.17 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,2-difluoropentanoic acid is sourced from PubChem (CID 53443922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).