3-(1-fluoro-1-pyrrolidin-3-ylethyl)benzoic acid

C13H16FNO2 — CID 115042012

IUPAC3-(1-fluoro-1-pyrrolidin-3-ylethyl)benzoic acid
SMILESCC(F)(c1cccc(C(=O)O)c1)C1CCNC1
InChIInChI=1S/C13H16FNO2/c1-13(14,11-5-6-15-8-11)10-4-2-3-9(7-10)12(16)17/h2-4,7,11,15H,5-6,8H2,1H3,(H,16,17)
InChIKeyXWSOSIJVMYYVPC-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.18
Rot. Bonds3

About 3-(1-fluoro-1-pyrrolidin-3-ylethyl)benzoic acid

3-(1-fluoro-1-pyrrolidin-3-ylethyl)benzoic acid (PubChem CID 115042012) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 3-(1-fluoro-1-pyrrolidin-3-ylethyl)benzoic acid.

Molecular Properties

Compound Name3-(1-fluoro-1-pyrrolidin-3-ylethyl)benzoic acid
PubChem CID115042012
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name3-(1-fluoro-1-pyrrolidin-3-ylethyl)benzoic acid
SMILESCC(F)(c1cccc(C(=O)O)c1)C1CCNC1
InChIInChI=1S/C13H16FNO2/c1-13(14,11-5-6-15-8-11)10-4-2-3-9(7-10)12(16)17/h2-4,7,11,15H,5-6,8H2,1H3,(H,16,17)
InChIKeyXWSOSIJVMYYVPC-UHFFFAOYSA-N
XLogP2.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-fluoro-1-pyrrolidin-3-ylethyl)benzoic acid?
The IUPAC name of 3-(1-fluoro-1-pyrrolidin-3-ylethyl)benzoic acid (CID 115042012) is 3-(1-fluoro-1-pyrrolidin-3-ylethyl)benzoic acid.
What is the SMILES notation for 3-(1-fluoro-1-pyrrolidin-3-ylethyl)benzoic acid?
The canonical SMILES for 3-(1-fluoro-1-pyrrolidin-3-ylethyl)benzoic acid is CC(F)(c1cccc(C(=O)O)c1)C1CCNC1.
What is the InChIKey of 3-(1-fluoro-1-pyrrolidin-3-ylethyl)benzoic acid?
The InChIKey is XWSOSIJVMYYVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-13(14,11-5-6-15-8-11)10-4-2-3-9(7-10)12(16)17/h2-4,7,11,15H,5-6,8H2,1H3,(H,16,17).
What are the key properties of 3-(1-fluoro-1-pyrrolidin-3-ylethyl)benzoic acid?
3-(1-fluoro-1-pyrrolidin-3-ylethyl)benzoic acid has a molecular weight of 237.27 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-fluoro-1-pyrrolidin-3-ylethyl)benzoic acid is sourced from PubChem (CID 115042012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).