1-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C6H8F3NO2 — CID 144895414

IUPAC1-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(F)(F)F)C1
InChIInChI=1S/C6H8F3NO2/c7-6(8,9)10-2-1-4(3-10)5(11)12/h4H,1-3H2,(H,11,12)
InChIKeyPUDICIULHRBGBW-UHFFFAOYSA-N
MW183.13 g/mol
LogP0.91
Rot. Bonds1

About 1-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 144895414) has the molecular formula C6H8F3NO2 and a molecular weight of 183.13 g/mol. Its IUPAC name is 1-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID144895414
Molecular FormulaC6H8F3NO2
Molecular Weight183.13 g/mol
Exact Mass183.05
IUPAC Name1-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(F)(F)F)C1
InChIInChI=1S/C6H8F3NO2/c7-6(8,9)10-2-1-4(3-10)5(11)12/h4H,1-3H2,(H,11,12)
InChIKeyPUDICIULHRBGBW-UHFFFAOYSA-N
XLogP0.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.13
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 144895414) is 1-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(F)(F)F)C1.
What is the InChIKey of 1-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PUDICIULHRBGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO2/c7-6(8,9)10-2-1-4(3-10)5(11)12/h4H,1-3H2,(H,11,12).
What are the key properties of 1-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 183.13 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 144895414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).