3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzoic acid

C13H15F2NO3 — CID 67974246

IUPAC3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCN2CCC(F)(F)C2)c1
InChIInChI=1S/C13H15F2NO3/c14-13(15)4-5-16(9-13)6-7-19-11-3-1-2-10(8-11)12(17)18/h1-3,8H,4-7,9H2,(H,17,18)
InChIKeyHOYHQLRVOODIEY-UHFFFAOYSA-N
MW271.26 g/mol
LogP2.10
Rot. Bonds5

About 3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzoic acid

3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzoic acid (PubChem CID 67974246) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is 3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzoic acid
PubChem CID67974246
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Name3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCN2CCC(F)(F)C2)c1
InChIInChI=1S/C13H15F2NO3/c14-13(15)4-5-16(9-13)6-7-19-11-3-1-2-10(8-11)12(17)18/h1-3,8H,4-7,9H2,(H,17,18)
InChIKeyHOYHQLRVOODIEY-UHFFFAOYSA-N
XLogP2.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzoic acid (CID 67974246) is 3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzoic acid is O=C(O)c1cccc(OCCN2CCC(F)(F)C2)c1.
What is the InChIKey of 3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzoic acid?
The InChIKey is HOYHQLRVOODIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3/c14-13(15)4-5-16(9-13)6-7-19-11-3-1-2-10(8-11)12(17)18/h1-3,8H,4-7,9H2,(H,17,18).
What are the key properties of 3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzoic acid?
3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzoic acid has a molecular weight of 271.26 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]benzoic acid is sourced from PubChem (CID 67974246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).