3,3-difluoro-3-(1H-pyrrol-3-yl)propanoic acid

C7H7F2NO2 — CID 116838375

IUPAC3,3-difluoro-3-(1H-pyrrol-3-yl)propanoic acid
SMILESO=C(O)CC(F)(F)c1cc[nH]c1
InChIInChI=1S/C7H7F2NO2/c8-7(9,3-6(11)12)5-1-2-10-4-5/h1-2,4,10H,3H2,(H,11,12)
InChIKeyYBSXLIULDIEFNR-UHFFFAOYSA-N
MW175.13 g/mol
LogP1.58
Rot. Bonds3

About 3,3-difluoro-3-(1H-pyrrol-3-yl)propanoic acid

3,3-difluoro-3-(1H-pyrrol-3-yl)propanoic acid (PubChem CID 116838375) has the molecular formula C7H7F2NO2 and a molecular weight of 175.13 g/mol. Its IUPAC name is 3,3-difluoro-3-(1H-pyrrol-3-yl)propanoic acid.

Molecular Properties

Compound Name3,3-difluoro-3-(1H-pyrrol-3-yl)propanoic acid
PubChem CID116838375
Molecular FormulaC7H7F2NO2
Molecular Weight175.13 g/mol
Exact Mass175.04
IUPAC Name3,3-difluoro-3-(1H-pyrrol-3-yl)propanoic acid
SMILESO=C(O)CC(F)(F)c1cc[nH]c1
InChIInChI=1S/C7H7F2NO2/c8-7(9,3-6(11)12)5-1-2-10-4-5/h1-2,4,10H,3H2,(H,11,12)
InChIKeyYBSXLIULDIEFNR-UHFFFAOYSA-N
XLogP1.58
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.13
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-3-(1H-pyrrol-3-yl)propanoic acid?
The IUPAC name of 3,3-difluoro-3-(1H-pyrrol-3-yl)propanoic acid (CID 116838375) is 3,3-difluoro-3-(1H-pyrrol-3-yl)propanoic acid.
What is the SMILES notation for 3,3-difluoro-3-(1H-pyrrol-3-yl)propanoic acid?
The canonical SMILES for 3,3-difluoro-3-(1H-pyrrol-3-yl)propanoic acid is O=C(O)CC(F)(F)c1cc[nH]c1.
What is the InChIKey of 3,3-difluoro-3-(1H-pyrrol-3-yl)propanoic acid?
The InChIKey is YBSXLIULDIEFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2NO2/c8-7(9,3-6(11)12)5-1-2-10-4-5/h1-2,4,10H,3H2,(H,11,12).
What are the key properties of 3,3-difluoro-3-(1H-pyrrol-3-yl)propanoic acid?
3,3-difluoro-3-(1H-pyrrol-3-yl)propanoic acid has a molecular weight of 175.13 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-3-(1H-pyrrol-3-yl)propanoic acid is sourced from PubChem (CID 116838375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).