3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid;hydrochloride

C13H13ClFNO2 — CID 163329473

IUPAC3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCc1ccc(-c2ccc(F)cc2)[nH]1
InChIInChI=1S/C13H12FNO2.ClH/c14-10-3-1-9(2-4-10)12-7-5-11(15-12)6-8-13(16)17;/h1-5,7,15H,6,8H2,(H,16,17);1H
InChIKeyLSURXJVVLROBAW-UHFFFAOYSA-N
MW269.70 g/mol
LogP3.26
Rot. Bonds4

About 3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid;hydrochloride

3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid;hydrochloride (PubChem CID 163329473) has the molecular formula C13H13ClFNO2 and a molecular weight of 269.70 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid;hydrochloride
PubChem CID163329473
Molecular FormulaC13H13ClFNO2
Molecular Weight269.70 g/mol
Exact Mass269.06
IUPAC Name3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCc1ccc(-c2ccc(F)cc2)[nH]1
InChIInChI=1S/C13H12FNO2.ClH/c14-10-3-1-9(2-4-10)12-7-5-11(15-12)6-8-13(16)17;/h1-5,7,15H,6,8H2,(H,16,17);1H
InChIKeyLSURXJVVLROBAW-UHFFFAOYSA-N
XLogP3.26
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.70
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid;hydrochloride?
The IUPAC name of 3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid;hydrochloride (CID 163329473) is 3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid;hydrochloride is Cl.O=C(O)CCc1ccc(-c2ccc(F)cc2)[nH]1.
What is the InChIKey of 3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid;hydrochloride?
The InChIKey is LSURXJVVLROBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2.ClH/c14-10-3-1-9(2-4-10)12-7-5-11(15-12)6-8-13(16)17;/h1-5,7,15H,6,8H2,(H,16,17);1H.
What are the key properties of 3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid;hydrochloride?
3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid;hydrochloride has a molecular weight of 269.70 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 163329473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).