2-fluoro-2-methyl-3-pyrrol-1-ylpropanoic acid

C8H10FNO2 — CID 84654007

IUPAC2-fluoro-2-methyl-3-pyrrol-1-ylpropanoic acid
SMILESCC(F)(Cn1cccc1)C(=O)O
InChIInChI=1S/C8H10FNO2/c1-8(9,7(11)12)6-10-4-2-3-5-10/h2-5H,6H2,1H3,(H,11,12)
InChIKeyQBNPAMNYRFUPGW-UHFFFAOYSA-N
MW171.17 g/mol
LogP1.30
Rot. Bonds3

About 2-fluoro-2-methyl-3-pyrrol-1-ylpropanoic acid

2-fluoro-2-methyl-3-pyrrol-1-ylpropanoic acid (PubChem CID 84654007) has the molecular formula C8H10FNO2 and a molecular weight of 171.17 g/mol. Its IUPAC name is 2-fluoro-2-methyl-3-pyrrol-1-ylpropanoic acid.

Molecular Properties

Compound Name2-fluoro-2-methyl-3-pyrrol-1-ylpropanoic acid
PubChem CID84654007
Molecular FormulaC8H10FNO2
Molecular Weight171.17 g/mol
Exact Mass171.07
IUPAC Name2-fluoro-2-methyl-3-pyrrol-1-ylpropanoic acid
SMILESCC(F)(Cn1cccc1)C(=O)O
InChIInChI=1S/C8H10FNO2/c1-8(9,7(11)12)6-10-4-2-3-5-10/h2-5H,6H2,1H3,(H,11,12)
InChIKeyQBNPAMNYRFUPGW-UHFFFAOYSA-N
XLogP1.30
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.17
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-methyl-3-pyrrol-1-ylpropanoic acid?
The IUPAC name of 2-fluoro-2-methyl-3-pyrrol-1-ylpropanoic acid (CID 84654007) is 2-fluoro-2-methyl-3-pyrrol-1-ylpropanoic acid.
What is the SMILES notation for 2-fluoro-2-methyl-3-pyrrol-1-ylpropanoic acid?
The canonical SMILES for 2-fluoro-2-methyl-3-pyrrol-1-ylpropanoic acid is CC(F)(Cn1cccc1)C(=O)O.
What is the InChIKey of 2-fluoro-2-methyl-3-pyrrol-1-ylpropanoic acid?
The InChIKey is QBNPAMNYRFUPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FNO2/c1-8(9,7(11)12)6-10-4-2-3-5-10/h2-5H,6H2,1H3,(H,11,12).
What are the key properties of 2-fluoro-2-methyl-3-pyrrol-1-ylpropanoic acid?
2-fluoro-2-methyl-3-pyrrol-1-ylpropanoic acid has a molecular weight of 171.17 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-methyl-3-pyrrol-1-ylpropanoic acid is sourced from PubChem (CID 84654007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).