2-(3,3-difluoropyrrolidin-1-yl)acetic acid;2,2,2-trifluoroacetic acid

C8H10F5NO4 — CID 175013798

IUPAC2-(3,3-difluoropyrrolidin-1-yl)acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CN1CCC(F)(F)C1
InChIInChI=1S/C6H9F2NO2.C2HF3O2/c7-6(8)1-2-9(4-6)3-5(10)11;3-2(4,5)1(6)7/h1-4H2,(H,10,11);(H,6,7)
InChIKeyPIWWKUHXJZNWOD-UHFFFAOYSA-N
MW279.16 g/mol
LogP1.05
Rot. Bonds2

About 2-(3,3-difluoropyrrolidin-1-yl)acetic acid;2,2,2-trifluoroacetic acid

2-(3,3-difluoropyrrolidin-1-yl)acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 175013798) has the molecular formula C8H10F5NO4 and a molecular weight of 279.16 g/mol. Its IUPAC name is 2-(3,3-difluoropyrrolidin-1-yl)acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(3,3-difluoropyrrolidin-1-yl)acetic acid;2,2,2-trifluoroacetic acid
PubChem CID175013798
Molecular FormulaC8H10F5NO4
Molecular Weight279.16 g/mol
Exact Mass279.05
IUPAC Name2-(3,3-difluoropyrrolidin-1-yl)acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CN1CCC(F)(F)C1
InChIInChI=1S/C6H9F2NO2.C2HF3O2/c7-6(8)1-2-9(4-6)3-5(10)11;3-2(4,5)1(6)7/h1-4H2,(H,10,11);(H,6,7)
InChIKeyPIWWKUHXJZNWOD-UHFFFAOYSA-N
XLogP1.05
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)acetic acid;2,2,2-trifluoroacetic acid (CID 175013798) is 2-(3,3-difluoropyrrolidin-1-yl)acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(3,3-difluoropyrrolidin-1-yl)acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(3,3-difluoropyrrolidin-1-yl)acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CN1CCC(F)(F)C1.
What is the InChIKey of 2-(3,3-difluoropyrrolidin-1-yl)acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is PIWWKUHXJZNWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO2.C2HF3O2/c7-6(8)1-2-9(4-6)3-5(10)11;3-2(4,5)1(6)7/h1-4H2,(H,10,11);(H,6,7).
What are the key properties of 2-(3,3-difluoropyrrolidin-1-yl)acetic acid;2,2,2-trifluoroacetic acid?
2-(3,3-difluoropyrrolidin-1-yl)acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 279.16 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropyrrolidin-1-yl)acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175013798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).