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

C10H13F2NO2 — CID 84682515

IUPAC3-[1-(2,2-difluoroethyl)pyrrol-3-yl]-2-methylpropanoic acid
SMILESCC(Cc1ccn(CC(F)F)c1)C(=O)O
InChIInChI=1S/C10H13F2NO2/c1-7(10(14)15)4-8-2-3-13(5-8)6-9(11)12/h2-3,5,7,9H,4,6H2,1H3,(H,14,15)
InChIKeyGTURXIHWHVMPCL-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.02
Rot. Bonds5

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

3-[1-(2,2-difluoroethyl)pyrrol-3-yl]-2-methylpropanoic acid (PubChem CID 84682515) has the molecular formula C10H13F2NO2 and a molecular weight of 217.22 g/mol. Its IUPAC name is 3-[1-(2,2-difluoroethyl)pyrrol-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-(2,2-difluoroethyl)pyrrol-3-yl]-2-methylpropanoic acid
PubChem CID84682515
Molecular FormulaC10H13F2NO2
Molecular Weight217.22 g/mol
Exact Mass217.09
IUPAC Name3-[1-(2,2-difluoroethyl)pyrrol-3-yl]-2-methylpropanoic acid
SMILESCC(Cc1ccn(CC(F)F)c1)C(=O)O
InChIInChI=1S/C10H13F2NO2/c1-7(10(14)15)4-8-2-3-13(5-8)6-9(11)12/h2-3,5,7,9H,4,6H2,1H3,(H,14,15)
InChIKeyGTURXIHWHVMPCL-UHFFFAOYSA-N
XLogP2.02
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.02
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]-2-methylpropanoic acid?
The IUPAC name of 3-[1-(2,2-difluoroethyl)pyrrol-3-yl]-2-methylpropanoic acid (CID 84682515) is 3-[1-(2,2-difluoroethyl)pyrrol-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-(2,2-difluoroethyl)pyrrol-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[1-(2,2-difluoroethyl)pyrrol-3-yl]-2-methylpropanoic acid is CC(Cc1ccn(CC(F)F)c1)C(=O)O.
What is the InChIKey of 3-[1-(2,2-difluoroethyl)pyrrol-3-yl]-2-methylpropanoic acid?
The InChIKey is GTURXIHWHVMPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2NO2/c1-7(10(14)15)4-8-2-3-13(5-8)6-9(11)12/h2-3,5,7,9H,4,6H2,1H3,(H,14,15).
What are the key properties of 3-[1-(2,2-difluoroethyl)pyrrol-3-yl]-2-methylpropanoic acid?
3-[1-(2,2-difluoroethyl)pyrrol-3-yl]-2-methylpropanoic acid has a molecular weight of 217.22 g/mol, XLogP of 2.02, 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]-2-methylpropanoic acid is sourced from PubChem (CID 84682515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).