2,2-difluoro-4-(oxan-2-yloxy)butanoic acid

C9H14F2O4 — CID 115034304

IUPAC2,2-difluoro-4-(oxan-2-yloxy)butanoic acid
SMILESO=C(O)C(F)(F)CCOC1CCCCO1
InChIInChI=1S/C9H14F2O4/c10-9(11,8(12)13)4-6-15-7-3-1-2-5-14-7/h7H,1-6H2,(H,12,13)
InChIKeyLXXKLUZJGCYRJE-UHFFFAOYSA-N
MW224.20 g/mol
LogP1.64
Rot. Bonds5

About 2,2-difluoro-4-(oxan-2-yloxy)butanoic acid

2,2-difluoro-4-(oxan-2-yloxy)butanoic acid (PubChem CID 115034304) has the molecular formula C9H14F2O4 and a molecular weight of 224.20 g/mol. Its IUPAC name is 2,2-difluoro-4-(oxan-2-yloxy)butanoic acid.

Molecular Properties

Compound Name2,2-difluoro-4-(oxan-2-yloxy)butanoic acid
PubChem CID115034304
Molecular FormulaC9H14F2O4
Molecular Weight224.20 g/mol
Exact Mass224.09
IUPAC Name2,2-difluoro-4-(oxan-2-yloxy)butanoic acid
SMILESO=C(O)C(F)(F)CCOC1CCCCO1
InChIInChI=1S/C9H14F2O4/c10-9(11,8(12)13)4-6-15-7-3-1-2-5-14-7/h7H,1-6H2,(H,12,13)
InChIKeyLXXKLUZJGCYRJE-UHFFFAOYSA-N
XLogP1.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.20
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methylpentan-3-yl)-2-[2-(oxan-2-yloxy)ethyl]propanedioic acid
CID 70573615
2-[2-(oxan-2-yloxy)ethylsulfanyl]acetic acid
CID 61369469
14-(oxan-2-yloxy)tetradecanoic acid
CID 54500619
2-(oxan-2-yloxy)ethyl carbamate
CID 22442425
2-(20,20,20-trifluoroicosoxy)oxane;2-(20,20,20-trifluoroicosoxy)oxolane;2-(19,19,19-trifluorononadecoxy)oxane;2-(19,19,19-trifluorononadecoxy)oxolane;2-(18,18,18-trifluorooctadecoxy)oxane;2-(18,18,18-trifluorooctadecoxy)oxolane
CID 160655550
2-[2-(4,4,4-trifluorobutoxy)ethoxy]oxane
CID 150396378
2,2-difluoro-2-[2-(oxan-2-yloxy)ethoxy]ethanol
CID 162341181
2-(15,15,16,16,17,17,17-heptafluoroheptadecoxy)oxane;2-(15,15,16,16,17,17,17-heptafluoroheptadecoxy)oxolane;2-(14,14,15,15,16,16,16-heptafluorohexadecoxy)oxane;2-(14,14,15,15,16,16,16-heptafluorohexadecoxy)oxolane;2-(13,13,14,14,15,15,15-heptafluoropentadecoxy)oxane;2-(13,13,14,14,15,15,15-heptafluoropentadecoxy)oxolane;2-(12,12,13,13,14,14,14-heptafluorotetradecoxy)oxane;2-(12,12,13,13,14,14,14-heptafluorotetradecoxy)oxolane;2-(11,11,12,12,13,13,13-heptafluorotridecoxy)oxane;2-(11,11,12,12,13,13,13-heptafluorotridecoxy)oxolane
CID 159323383
ethane;2-(oxan-2-yloxy)ethanol
CID 143259213
8-(oxan-2-yloxy)octyl benzoate
CID 11551737
13-[(2S)-oxan-2-yl]oxytridecan-2-one
CID 129363277
2,2,4-trimethyl-4-(oxan-2-yloxy)pentanoic acid
CID 167254183

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-(oxan-2-yloxy)butanoic acid?
The IUPAC name of 2,2-difluoro-4-(oxan-2-yloxy)butanoic acid (CID 115034304) is 2,2-difluoro-4-(oxan-2-yloxy)butanoic acid.
What is the SMILES notation for 2,2-difluoro-4-(oxan-2-yloxy)butanoic acid?
The canonical SMILES for 2,2-difluoro-4-(oxan-2-yloxy)butanoic acid is O=C(O)C(F)(F)CCOC1CCCCO1.
What is the InChIKey of 2,2-difluoro-4-(oxan-2-yloxy)butanoic acid?
The InChIKey is LXXKLUZJGCYRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O4/c10-9(11,8(12)13)4-6-15-7-3-1-2-5-14-7/h7H,1-6H2,(H,12,13).
What are the key properties of 2,2-difluoro-4-(oxan-2-yloxy)butanoic acid?
2,2-difluoro-4-(oxan-2-yloxy)butanoic acid has a molecular weight of 224.20 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-(oxan-2-yloxy)butanoic acid is sourced from PubChem (CID 115034304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).