2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)acetic acid

C6H7F4NO2 — CID 58920682

IUPAC2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)acetic acid
SMILESO=C(O)CN1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C6H7F4NO2/c7-5(8)2-11(1-4(12)13)3-6(5,9)10/h1-3H2,(H,12,13)
InChIKeyWOOLDRNREMFOGB-UHFFFAOYSA-N
MW201.12 g/mol
LogP0.66
Rot. Bonds2

About 2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)acetic acid

2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)acetic acid (PubChem CID 58920682) has the molecular formula C6H7F4NO2 and a molecular weight of 201.12 g/mol. Its IUPAC name is 2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)acetic acid
PubChem CID58920682
Molecular FormulaC6H7F4NO2
Molecular Weight201.12 g/mol
Exact Mass201.04
IUPAC Name2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)acetic acid
SMILESO=C(O)CN1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C6H7F4NO2/c7-5(8)2-11(1-4(12)13)3-6(5,9)10/h1-3H2,(H,12,13)
InChIKeyWOOLDRNREMFOGB-UHFFFAOYSA-N
XLogP0.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.12
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Pyrrolidin-1-ylacetic acid
CID 414564
2-(2,2,3,3,4,4,5,5-Octafluoropyrrolidin-1-yl)acetic acid
CID 23370839
Potassium 2-(2,2,3,3,4,4,5,5-octafluoropyrrolidin-1-yl)acetate
CID 23717381
Potassium 2,2-difluoro-2-pyrrolidin-1-ylacetate
CID 67768070
2,3,3,3-Tetrafluoro-2-pyrrolidin-1-ylpropanoic acid
CID 67923999
2,2-Difluoro-2-(2,2,3,3,4,4,5,5-octafluoropyrrolidin-1-yl)acetic acid
CID 88411473
2-(3,3-Difluoropyrrolidin-1-yl)acetic acid
CID 89051258
2-(3,3-Difluoropyrrolidin-1-yl)-2-oxoacetic acid
CID 116991708
2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]acetic acid
CID 129322031
Lithium 2-(3,3-difluoropyrrolidin-1-yl)acetate
CID 171786986
2-(3,3-Difluoropyrrolidin-1-yl)acetic acid;2,2,2-trifluoroacetic acid
CID 175013798
3-Fluoro-1-methylpyrrolidine;2,2,2-trifluoroacetic acid
CID 175713026

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)acetic acid?
The IUPAC name of 2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)acetic acid (CID 58920682) is 2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)acetic acid.
What is the SMILES notation for 2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)acetic acid?
The canonical SMILES for 2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)acetic acid is O=C(O)CN1CC(F)(F)C(F)(F)C1.
What is the InChIKey of 2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)acetic acid?
The InChIKey is WOOLDRNREMFOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F4NO2/c7-5(8)2-11(1-4(12)13)3-6(5,9)10/h1-3H2,(H,12,13).
What are the key properties of 2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)acetic acid?
2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)acetic acid has a molecular weight of 201.12 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4-tetrafluoropyrrolidin-1-yl)acetic acid is sourced from PubChem (CID 58920682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).