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

C9H11F2NO2 — CID 84671245

IUPAC3-[1-(2,2-difluoroethyl)pyrrol-3-yl]propanoic acid
SMILESO=C(O)CCc1ccn(CC(F)F)c1
InChIInChI=1S/C9H11F2NO2/c10-8(11)6-12-4-3-7(5-12)1-2-9(13)14/h3-5,8H,1-2,6H2,(H,13,14)
InChIKeyWKRYCJAGOLCIHK-UHFFFAOYSA-N
MW203.19 g/mol
LogP1.77
Rot. Bonds5

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

3-[1-(2,2-difluoroethyl)pyrrol-3-yl]propanoic acid (PubChem CID 84671245) has the molecular formula C9H11F2NO2 and a molecular weight of 203.19 g/mol. Its IUPAC name is 3-[1-(2,2-difluoroethyl)pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2,2-difluoroethyl)pyrrol-3-yl]propanoic acid
PubChem CID84671245
Molecular FormulaC9H11F2NO2
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Name3-[1-(2,2-difluoroethyl)pyrrol-3-yl]propanoic acid
SMILESO=C(O)CCc1ccn(CC(F)F)c1
InChIInChI=1S/C9H11F2NO2/c10-8(11)6-12-4-3-7(5-12)1-2-9(13)14/h3-5,8H,1-2,6H2,(H,13,14)
InChIKeyWKRYCJAGOLCIHK-UHFFFAOYSA-N
XLogP1.77
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 51.77
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-difluoroethyl)pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[1-(2,2-difluoroethyl)pyrrol-3-yl]propanoic acid (CID 84671245) is 3-[1-(2,2-difluoroethyl)pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2,2-difluoroethyl)pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(2,2-difluoroethyl)pyrrol-3-yl]propanoic acid is O=C(O)CCc1ccn(CC(F)F)c1.
What is the InChIKey of 3-[1-(2,2-difluoroethyl)pyrrol-3-yl]propanoic acid?
The InChIKey is WKRYCJAGOLCIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NO2/c10-8(11)6-12-4-3-7(5-12)1-2-9(13)14/h3-5,8H,1-2,6H2,(H,13,14).
What are the key properties of 3-[1-(2,2-difluoroethyl)pyrrol-3-yl]propanoic acid?
3-[1-(2,2-difluoroethyl)pyrrol-3-yl]propanoic acid has a molecular weight of 203.19 g/mol, XLogP of 1.77, 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-difluoroethyl)pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 84671245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).