3-[1-(2,2-difluoropropyl)pyrrol-3-yl]propanoic acid

C10H13F2NO2 — CID 84682514

IUPAC3-[1-(2,2-difluoropropyl)pyrrol-3-yl]propanoic acid
SMILESCC(F)(F)Cn1ccc(CCC(=O)O)c1
InChIInChI=1S/C10H13F2NO2/c1-10(11,12)7-13-5-4-8(6-13)2-3-9(14)15/h4-6H,2-3,7H2,1H3,(H,14,15)
InChIKeyXNGJFGHICCIHAM-UHFFFAOYSA-N
MW217.21 g/mol
LogP2.16
Rot. Bonds5

About 3-[1-(2,2-difluoropropyl)pyrrol-3-yl]propanoic acid

3-[1-(2,2-difluoropropyl)pyrrol-3-yl]propanoic acid (PubChem CID 84682514) has the molecular formula C10H13F2NO2 and a molecular weight of 217.21 g/mol. Its IUPAC name is 3-[1-(2,2-difluoropropyl)pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2,2-difluoropropyl)pyrrol-3-yl]propanoic acid
PubChem CID84682514
Molecular FormulaC10H13F2NO2
Molecular Weight217.21 g/mol
Exact Mass217.09
IUPAC Name3-[1-(2,2-difluoropropyl)pyrrol-3-yl]propanoic acid
SMILESCC(F)(F)Cn1ccc(CCC(=O)O)c1
InChIInChI=1S/C10H13F2NO2/c1-10(11,12)7-13-5-4-8(6-13)2-3-9(14)15/h4-6H,2-3,7H2,1H3,(H,14,15)
InChIKeyXNGJFGHICCIHAM-UHFFFAOYSA-N
XLogP2.16
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.21
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2-difluoropropyl)pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[1-(2,2-difluoropropyl)pyrrol-3-yl]propanoic acid (CID 84682514) is 3-[1-(2,2-difluoropropyl)pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2,2-difluoropropyl)pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(2,2-difluoropropyl)pyrrol-3-yl]propanoic acid is CC(F)(F)Cn1ccc(CCC(=O)O)c1.
What is the InChIKey of 3-[1-(2,2-difluoropropyl)pyrrol-3-yl]propanoic acid?
The InChIKey is XNGJFGHICCIHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2NO2/c1-10(11,12)7-13-5-4-8(6-13)2-3-9(14)15/h4-6H,2-3,7H2,1H3,(H,14,15).
What are the key properties of 3-[1-(2,2-difluoropropyl)pyrrol-3-yl]propanoic acid?
3-[1-(2,2-difluoropropyl)pyrrol-3-yl]propanoic acid has a molecular weight of 217.21 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2-difluoropropyl)pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 84682514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).