3-(2,5-dihydropyrrol-1-yl)-2,2-difluoropropanoic acid

C7H9F2NO2 — CID 130600745

IUPAC3-(2,5-dihydropyrrol-1-yl)-2,2-difluoropropanoic acid
SMILESO=C(O)C(F)(F)CN1CC=CC1
InChIInChI=1S/C7H9F2NO2/c8-7(9,6(11)12)5-10-3-1-2-4-10/h1-2H,3-5H2,(H,11,12)
InChIKeyLHCOGNXNYIHSGS-UHFFFAOYSA-N
MW177.15 g/mol
LogP0.58
Rot. Bonds3

About 3-(2,5-dihydropyrrol-1-yl)-2,2-difluoropropanoic acid

3-(2,5-dihydropyrrol-1-yl)-2,2-difluoropropanoic acid (PubChem CID 130600745) has the molecular formula C7H9F2NO2 and a molecular weight of 177.15 g/mol. Its IUPAC name is 3-(2,5-dihydropyrrol-1-yl)-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-(2,5-dihydropyrrol-1-yl)-2,2-difluoropropanoic acid
PubChem CID130600745
Molecular FormulaC7H9F2NO2
Molecular Weight177.15 g/mol
Exact Mass177.06
IUPAC Name3-(2,5-dihydropyrrol-1-yl)-2,2-difluoropropanoic acid
SMILESO=C(O)C(F)(F)CN1CC=CC1
InChIInChI=1S/C7H9F2NO2/c8-7(9,6(11)12)5-10-3-1-2-4-10/h1-2H,3-5H2,(H,11,12)
InChIKeyLHCOGNXNYIHSGS-UHFFFAOYSA-N
XLogP0.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.15
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[Bis(prop-2-enyl)amino]methyl]-3,3,3-trifluoropropanoic acid
CID 80996437
3-[2,2,2-trifluoro-N-(prop-2-en-1-yl)acetamido]propanoic acid
CID 82325834
2,2-Difluoro-3-[(prop-2-en-1-yl)(propan-2-yl)amino]propanoic acid
CID 165462084
2,2-Difluoro-3-[(prop-2-en-1-yl)(prop-2-yn-1-yl)amino]propanoic acid
CID 165462206
3-[(But-3-en-1-yl)(methyl)amino]-2,2-difluoropropanoic acid
CID 165462208
3-[Cyclopropyl(prop-2-en-1-yl)amino]-2,2-difluoropropanoic acid
CID 165466456
2,2-Difluoro-3-[methyl(prop-2-en-1-yl)amino]propanoic acid
CID 165466714
3-[Ethyl(prop-2-en-1-yl)amino]-2,2-difluoropropanoic acid
CID 165466715
2,2-Difluoro-3-[(prop-2-en-1-yl)(propyl)amino]propanoic acid
CID 165745376
3-[Bis(prop-2-en-1-yl)amino]-2,2-difluoropropanoic acid
CID 165831869
2,2-Difluoro-3-(1,2,3,6-tetrahydropyridin-1-yl)propanoic acid
CID 165832596
N,N-Diallyl-3-aminopropionic acid
CID 14382127

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dihydropyrrol-1-yl)-2,2-difluoropropanoic acid?
The IUPAC name of 3-(2,5-dihydropyrrol-1-yl)-2,2-difluoropropanoic acid (CID 130600745) is 3-(2,5-dihydropyrrol-1-yl)-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-(2,5-dihydropyrrol-1-yl)-2,2-difluoropropanoic acid?
The canonical SMILES for 3-(2,5-dihydropyrrol-1-yl)-2,2-difluoropropanoic acid is O=C(O)C(F)(F)CN1CC=CC1.
What is the InChIKey of 3-(2,5-dihydropyrrol-1-yl)-2,2-difluoropropanoic acid?
The InChIKey is LHCOGNXNYIHSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F2NO2/c8-7(9,6(11)12)5-10-3-1-2-4-10/h1-2H,3-5H2,(H,11,12).
What are the key properties of 3-(2,5-dihydropyrrol-1-yl)-2,2-difluoropropanoic acid?
3-(2,5-dihydropyrrol-1-yl)-2,2-difluoropropanoic acid has a molecular weight of 177.15 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dihydropyrrol-1-yl)-2,2-difluoropropanoic acid is sourced from PubChem (CID 130600745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).