2-fluoro-3-(oxan-4-yl)propanoic acid

C8H13FO3 — CID 81357653

IUPAC2-fluoro-3-(oxan-4-yl)propanoic acid
SMILESO=C(O)C(F)CC1CCOCC1
InChIInChI=1S/C8H13FO3/c9-7(8(10)11)5-6-1-3-12-4-2-6/h6-7H,1-5H2,(H,10,11)
InChIKeyZZYFPVFTMRZIAE-UHFFFAOYSA-N
MW176.19 g/mol
LogP1.23
Rot. Bonds3

About 2-fluoro-3-(oxan-4-yl)propanoic acid

2-fluoro-3-(oxan-4-yl)propanoic acid (PubChem CID 81357653) has the molecular formula C8H13FO3 and a molecular weight of 176.19 g/mol. Its IUPAC name is 2-fluoro-3-(oxan-4-yl)propanoic acid.

Molecular Properties

Compound Name2-fluoro-3-(oxan-4-yl)propanoic acid
PubChem CID81357653
Molecular FormulaC8H13FO3
Molecular Weight176.19 g/mol
Exact Mass176.08
IUPAC Name2-fluoro-3-(oxan-4-yl)propanoic acid
SMILESO=C(O)C(F)CC1CCOCC1
InChIInChI=1S/C8H13FO3/c9-7(8(10)11)5-6-1-3-12-4-2-6/h6-7H,1-5H2,(H,10,11)
InChIKeyZZYFPVFTMRZIAE-UHFFFAOYSA-N
XLogP1.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(oxan-4-yl)propanoic acid?
The IUPAC name of 2-fluoro-3-(oxan-4-yl)propanoic acid (CID 81357653) is 2-fluoro-3-(oxan-4-yl)propanoic acid.
What is the SMILES notation for 2-fluoro-3-(oxan-4-yl)propanoic acid?
The canonical SMILES for 2-fluoro-3-(oxan-4-yl)propanoic acid is O=C(O)C(F)CC1CCOCC1.
What is the InChIKey of 2-fluoro-3-(oxan-4-yl)propanoic acid?
The InChIKey is ZZYFPVFTMRZIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO3/c9-7(8(10)11)5-6-1-3-12-4-2-6/h6-7H,1-5H2,(H,10,11).
What are the key properties of 2-fluoro-3-(oxan-4-yl)propanoic acid?
2-fluoro-3-(oxan-4-yl)propanoic acid has a molecular weight of 176.19 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(oxan-4-yl)propanoic acid is sourced from PubChem (CID 81357653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).