4,4,4-trifluoro-3-pyrrolidin-1-ylbutanoic acid

C8H12F3NO2 — CID 63068571

IUPAC4,4,4-trifluoro-3-pyrrolidin-1-ylbutanoic acid
SMILESO=C(O)CC(N1CCCC1)C(F)(F)F
InChIInChI=1S/C8H12F3NO2/c9-8(10,11)6(5-7(13)14)12-3-1-2-4-12/h6H,1-5H2,(H,13,14)
InChIKeyOBZLNQOLCWARON-UHFFFAOYSA-N
MW211.18 g/mol
LogP1.49
Rot. Bonds3

About 4,4,4-trifluoro-3-pyrrolidin-1-ylbutanoic acid

4,4,4-trifluoro-3-pyrrolidin-1-ylbutanoic acid (PubChem CID 63068571) has the molecular formula C8H12F3NO2 and a molecular weight of 211.18 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-pyrrolidin-1-ylbutanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-pyrrolidin-1-ylbutanoic acid
PubChem CID63068571
Molecular FormulaC8H12F3NO2
Molecular Weight211.18 g/mol
Exact Mass211.08
IUPAC Name4,4,4-trifluoro-3-pyrrolidin-1-ylbutanoic acid
SMILESO=C(O)CC(N1CCCC1)C(F)(F)F
InChIInChI=1S/C8H12F3NO2/c9-8(10,11)6(5-7(13)14)12-3-1-2-4-12/h6H,1-5H2,(H,13,14)
InChIKeyOBZLNQOLCWARON-UHFFFAOYSA-N
XLogP1.49
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-pyrrolidin-1-ylbutanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-pyrrolidin-1-ylbutanoic acid (CID 63068571) is 4,4,4-trifluoro-3-pyrrolidin-1-ylbutanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-pyrrolidin-1-ylbutanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-pyrrolidin-1-ylbutanoic acid is O=C(O)CC(N1CCCC1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-pyrrolidin-1-ylbutanoic acid?
The InChIKey is OBZLNQOLCWARON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO2/c9-8(10,11)6(5-7(13)14)12-3-1-2-4-12/h6H,1-5H2,(H,13,14).
What are the key properties of 4,4,4-trifluoro-3-pyrrolidin-1-ylbutanoic acid?
4,4,4-trifluoro-3-pyrrolidin-1-ylbutanoic acid has a molecular weight of 211.18 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-pyrrolidin-1-ylbutanoic acid is sourced from PubChem (CID 63068571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).