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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Related Compounds

3-[1-fluoro-1-(oxan-3-yl)ethyl]aniline
CID 115033997
3-[(3S)-oxolan-3-yl]benzoic acid
CID 97055073
1-(oxolan-3-yl)-1-phenylethanamine
CID 63563026
1-(3-aminophenyl)-1-(oxolan-3-yl)ethanol
CID 115025222
3-[3-(trifluoromethyl)morpholin-4-yl]benzoic acid
CID 174551516
3-(1-hydroxy-1-pyrrolidin-3-ylethyl)benzoic acid
CID 115040778
3-(oxolan-3-ylsulfamoyl)benzoic acid
CID 80717368
3-(2-carboxypropan-2-yl)benzoic acid
CID 19965411
3-(1,1-difluoro-2-methylpropyl)benzoic acid
CID 83855998
3-[[(1R)-1-[(3R)-oxolan-3-yl]ethyl]carbamoyl]benzoic acid
CID 124595766
(3-tert-butylphenyl)-(oxetan-3-yl)methanone
CID 154625956
2-methyl-2-[3-(oxolan-3-yl)phenyl]propanoic acid
CID 84796946

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).