3-[1-fluoro-1-(oxolan-3-yl)ethyl]benzoic acid

C13H15FO3 — CID 115042481

IUPAC3-[1-fluoro-1-(oxolan-3-yl)ethyl]benzoic acid
SMILESCC(F)(c1cccc(C(=O)O)c1)C1CCOC1
InChIInChI=1S/C13H15FO3/c1-13(14,11-5-6-17-8-11)10-4-2-3-9(7-10)12(15)16/h2-4,7,11H,5-6,8H2,1H3,(H,15,16)
InChIKeySYUKRZIEHQWMGT-UHFFFAOYSA-N
MW238.26 g/mol
LogP2.61
Rot. Bonds3

About 3-[1-fluoro-1-(oxolan-3-yl)ethyl]benzoic acid

3-[1-fluoro-1-(oxolan-3-yl)ethyl]benzoic acid (PubChem CID 115042481) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is 3-[1-fluoro-1-(oxolan-3-yl)ethyl]benzoic acid.

Molecular Properties

Compound Name3-[1-fluoro-1-(oxolan-3-yl)ethyl]benzoic acid
PubChem CID115042481
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Name3-[1-fluoro-1-(oxolan-3-yl)ethyl]benzoic acid
SMILESCC(F)(c1cccc(C(=O)O)c1)C1CCOC1
InChIInChI=1S/C13H15FO3/c1-13(14,11-5-6-17-8-11)10-4-2-3-9(7-10)12(15)16/h2-4,7,11H,5-6,8H2,1H3,(H,15,16)
InChIKeySYUKRZIEHQWMGT-UHFFFAOYSA-N
XLogP2.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-fluoro-1-(oxolan-3-yl)ethyl]benzoic acid?
The IUPAC name of 3-[1-fluoro-1-(oxolan-3-yl)ethyl]benzoic acid (CID 115042481) is 3-[1-fluoro-1-(oxolan-3-yl)ethyl]benzoic acid.
What is the SMILES notation for 3-[1-fluoro-1-(oxolan-3-yl)ethyl]benzoic acid?
The canonical SMILES for 3-[1-fluoro-1-(oxolan-3-yl)ethyl]benzoic acid is CC(F)(c1cccc(C(=O)O)c1)C1CCOC1.
What is the InChIKey of 3-[1-fluoro-1-(oxolan-3-yl)ethyl]benzoic acid?
The InChIKey is SYUKRZIEHQWMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3/c1-13(14,11-5-6-17-8-11)10-4-2-3-9(7-10)12(15)16/h2-4,7,11H,5-6,8H2,1H3,(H,15,16).
What are the key properties of 3-[1-fluoro-1-(oxolan-3-yl)ethyl]benzoic acid?
3-[1-fluoro-1-(oxolan-3-yl)ethyl]benzoic acid has a molecular weight of 238.26 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-fluoro-1-(oxolan-3-yl)ethyl]benzoic acid is sourced from PubChem (CID 115042481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).