2,2-difluoro-3-(pyrrol-1-ylamino)propanoic acid

C7H8F2N2O2 — CID 165463928

IUPAC2,2-difluoro-3-(pyrrol-1-ylamino)propanoic acid
SMILESO=C(O)C(F)(F)CNn1cccc1
InChIInChI=1S/C7H8F2N2O2/c8-7(9,6(12)13)5-10-11-3-1-2-4-11/h1-4,10H,5H2,(H,12,13)
InChIKeyODADJNHZFBWJDE-UHFFFAOYSA-N
MW190.15 g/mol
LogP0.75
Rot. Bonds4

About 2,2-difluoro-3-(pyrrol-1-ylamino)propanoic acid

2,2-difluoro-3-(pyrrol-1-ylamino)propanoic acid (PubChem CID 165463928) has the molecular formula C7H8F2N2O2 and a molecular weight of 190.15 g/mol. Its IUPAC name is 2,2-difluoro-3-(pyrrol-1-ylamino)propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-(pyrrol-1-ylamino)propanoic acid
PubChem CID165463928
Molecular FormulaC7H8F2N2O2
Molecular Weight190.15 g/mol
Exact Mass190.06
IUPAC Name2,2-difluoro-3-(pyrrol-1-ylamino)propanoic acid
SMILESO=C(O)C(F)(F)CNn1cccc1
InChIInChI=1S/C7H8F2N2O2/c8-7(9,6(12)13)5-10-11-3-1-2-4-11/h1-4,10H,5H2,(H,12,13)
InChIKeyODADJNHZFBWJDE-UHFFFAOYSA-N
XLogP0.75
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.15
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(pyrrol-1-ylamino)propanoic acid?
The IUPAC name of 2,2-difluoro-3-(pyrrol-1-ylamino)propanoic acid (CID 165463928) is 2,2-difluoro-3-(pyrrol-1-ylamino)propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-(pyrrol-1-ylamino)propanoic acid?
The canonical SMILES for 2,2-difluoro-3-(pyrrol-1-ylamino)propanoic acid is O=C(O)C(F)(F)CNn1cccc1.
What is the InChIKey of 2,2-difluoro-3-(pyrrol-1-ylamino)propanoic acid?
The InChIKey is ODADJNHZFBWJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N2O2/c8-7(9,6(12)13)5-10-11-3-1-2-4-11/h1-4,10H,5H2,(H,12,13).
What are the key properties of 2,2-difluoro-3-(pyrrol-1-ylamino)propanoic acid?
2,2-difluoro-3-(pyrrol-1-ylamino)propanoic acid has a molecular weight of 190.15 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(pyrrol-1-ylamino)propanoic acid is sourced from PubChem (CID 165463928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).