3,3,3-trifluoro-2-[(pyrrol-1-ylamino)methyl]propanoic acid

C8H9F3N2O2 — CID 103255626

IUPAC3,3,3-trifluoro-2-[(pyrrol-1-ylamino)methyl]propanoic acid
SMILESO=C(O)C(CNn1cccc1)C(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c9-8(10,11)6(7(14)15)5-12-13-3-1-2-4-13/h1-4,6,12H,5H2,(H,14,15)
InChIKeyDYDVMZINCLWBRH-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.29
Rot. Bonds4

About 3,3,3-trifluoro-2-[(pyrrol-1-ylamino)methyl]propanoic acid

3,3,3-trifluoro-2-[(pyrrol-1-ylamino)methyl]propanoic acid (PubChem CID 103255626) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(pyrrol-1-ylamino)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(pyrrol-1-ylamino)methyl]propanoic acid
PubChem CID103255626
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Name3,3,3-trifluoro-2-[(pyrrol-1-ylamino)methyl]propanoic acid
SMILESO=C(O)C(CNn1cccc1)C(F)(F)F
InChIInChI=1S/C8H9F3N2O2/c9-8(10,11)6(7(14)15)5-12-13-3-1-2-4-13/h1-4,6,12H,5H2,(H,14,15)
InChIKeyDYDVMZINCLWBRH-UHFFFAOYSA-N
XLogP1.29
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3,3,3-trifluoro-2-[(pyrrol-1-ylamino)methyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(pyrrol-1-ylamino)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(pyrrol-1-ylamino)methyl]propanoic acid (CID 103255626) is 3,3,3-trifluoro-2-[(pyrrol-1-ylamino)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(pyrrol-1-ylamino)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(pyrrol-1-ylamino)methyl]propanoic acid is O=C(O)C(CNn1cccc1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(pyrrol-1-ylamino)methyl]propanoic acid?
The InChIKey is DYDVMZINCLWBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c9-8(10,11)6(7(14)15)5-12-13-3-1-2-4-13/h1-4,6,12H,5H2,(H,14,15).
What are the key properties of 3,3,3-trifluoro-2-[(pyrrol-1-ylamino)methyl]propanoic acid?
3,3,3-trifluoro-2-[(pyrrol-1-ylamino)methyl]propanoic acid has a molecular weight of 222.17 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(pyrrol-1-ylamino)methyl]propanoic acid is sourced from PubChem (CID 103255626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).