2-[fluoro(pyrrolidin-3-yl)methyl]benzoic acid

C12H14FNO2 — CID 115033836

IUPAC2-[fluoro(pyrrolidin-3-yl)methyl]benzoic acid
SMILESO=C(O)c1ccccc1C(F)C1CCNC1
InChIInChI=1S/C12H14FNO2/c13-11(8-5-6-14-7-8)9-3-1-2-4-10(9)12(15)16/h1-4,8,11,14H,5-7H2,(H,15,16)
InChIKeyCOFYZZHAUAPIKU-UHFFFAOYSA-N
MW223.25 g/mol
LogP2.00
Rot. Bonds3

About 2-[fluoro(pyrrolidin-3-yl)methyl]benzoic acid

2-[fluoro(pyrrolidin-3-yl)methyl]benzoic acid (PubChem CID 115033836) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is 2-[fluoro(pyrrolidin-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[fluoro(pyrrolidin-3-yl)methyl]benzoic acid
PubChem CID115033836
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name2-[fluoro(pyrrolidin-3-yl)methyl]benzoic acid
SMILESO=C(O)c1ccccc1C(F)C1CCNC1
InChIInChI=1S/C12H14FNO2/c13-11(8-5-6-14-7-8)9-3-1-2-4-10(9)12(15)16/h1-4,8,11,14H,5-7H2,(H,15,16)
InChIKeyCOFYZZHAUAPIKU-UHFFFAOYSA-N
XLogP2.00
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[fluoro(pyrrolidin-3-yl)methyl]benzoic acid?
The IUPAC name of 2-[fluoro(pyrrolidin-3-yl)methyl]benzoic acid (CID 115033836) is 2-[fluoro(pyrrolidin-3-yl)methyl]benzoic acid.
What is the SMILES notation for 2-[fluoro(pyrrolidin-3-yl)methyl]benzoic acid?
The canonical SMILES for 2-[fluoro(pyrrolidin-3-yl)methyl]benzoic acid is O=C(O)c1ccccc1C(F)C1CCNC1.
What is the InChIKey of 2-[fluoro(pyrrolidin-3-yl)methyl]benzoic acid?
The InChIKey is COFYZZHAUAPIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2/c13-11(8-5-6-14-7-8)9-3-1-2-4-10(9)12(15)16/h1-4,8,11,14H,5-7H2,(H,15,16).
What are the key properties of 2-[fluoro(pyrrolidin-3-yl)methyl]benzoic acid?
2-[fluoro(pyrrolidin-3-yl)methyl]benzoic acid has a molecular weight of 223.25 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[fluoro(pyrrolidin-3-yl)methyl]benzoic acid is sourced from PubChem (CID 115033836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).