4-fluoro-3-pyrrolidin-1-ylbenzoic acid;hydrochloride

C11H13ClFNO2 — CID 86812290

IUPAC4-fluoro-3-pyrrolidin-1-ylbenzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(F)c(N2CCCC2)c1
InChIInChI=1S/C11H12FNO2.ClH/c12-9-4-3-8(11(14)15)7-10(9)13-5-1-2-6-13;/h3-4,7H,1-2,5-6H2,(H,14,15);1H
InChIKeyABHRLVQEYLDJAA-UHFFFAOYSA-N
MW245.68 g/mol
LogP2.55
Rot. Bonds2

About 4-fluoro-3-pyrrolidin-1-ylbenzoic acid;hydrochloride

4-fluoro-3-pyrrolidin-1-ylbenzoic acid;hydrochloride (PubChem CID 86812290) has the molecular formula C11H13ClFNO2 and a molecular weight of 245.68 g/mol. Its IUPAC name is 4-fluoro-3-pyrrolidin-1-ylbenzoic acid;hydrochloride.

Molecular Properties

Compound Name4-fluoro-3-pyrrolidin-1-ylbenzoic acid;hydrochloride
PubChem CID86812290
Molecular FormulaC11H13ClFNO2
Molecular Weight245.68 g/mol
Exact Mass245.06
IUPAC Name4-fluoro-3-pyrrolidin-1-ylbenzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(F)c(N2CCCC2)c1
InChIInChI=1S/C11H12FNO2.ClH/c12-9-4-3-8(11(14)15)7-10(9)13-5-1-2-6-13;/h3-4,7H,1-2,5-6H2,(H,14,15);1H
InChIKeyABHRLVQEYLDJAA-UHFFFAOYSA-N
XLogP2.55
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.68
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-pyrrolidin-1-ylbenzoic acid;hydrochloride?
The IUPAC name of 4-fluoro-3-pyrrolidin-1-ylbenzoic acid;hydrochloride (CID 86812290) is 4-fluoro-3-pyrrolidin-1-ylbenzoic acid;hydrochloride.
What is the SMILES notation for 4-fluoro-3-pyrrolidin-1-ylbenzoic acid;hydrochloride?
The canonical SMILES for 4-fluoro-3-pyrrolidin-1-ylbenzoic acid;hydrochloride is Cl.O=C(O)c1ccc(F)c(N2CCCC2)c1.
What is the InChIKey of 4-fluoro-3-pyrrolidin-1-ylbenzoic acid;hydrochloride?
The InChIKey is ABHRLVQEYLDJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2.ClH/c12-9-4-3-8(11(14)15)7-10(9)13-5-1-2-6-13;/h3-4,7H,1-2,5-6H2,(H,14,15);1H.
What are the key properties of 4-fluoro-3-pyrrolidin-1-ylbenzoic acid;hydrochloride?
4-fluoro-3-pyrrolidin-1-ylbenzoic acid;hydrochloride has a molecular weight of 245.68 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-pyrrolidin-1-ylbenzoic acid;hydrochloride is sourced from PubChem (CID 86812290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).