(2S)-4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid

C6H6F3NO2 — CID 132561676

IUPAC(2S)-4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C=C(C(F)(F)F)CN1
InChIInChI=1S/C6H6F3NO2/c7-6(8,9)3-1-4(5(11)12)10-2-3/h1,4,10H,2H2,(H,11,12)/t4-/m0/s1
InChIKeyPFDKPPQRIHIAMY-BYPYZUCNSA-N
MW181.11 g/mol
LogP0.53
Rot. Bonds1

About (2S)-4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid

(2S)-4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid (PubChem CID 132561676) has the molecular formula C6H6F3NO2 and a molecular weight of 181.11 g/mol. Its IUPAC name is (2S)-4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid
PubChem CID132561676
Molecular FormulaC6H6F3NO2
Molecular Weight181.11 g/mol
Exact Mass181.04
IUPAC Name(2S)-4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C=C(C(F)(F)F)CN1
InChIInChI=1S/C6H6F3NO2/c7-6(8,9)3-1-4(5(11)12)10-2-3/h1,4,10H,2H2,(H,11,12)/t4-/m0/s1
InChIKeyPFDKPPQRIHIAMY-BYPYZUCNSA-N
XLogP0.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.11
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid?
The IUPAC name of (2S)-4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid (CID 132561676) is (2S)-4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for (2S)-4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for (2S)-4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid is O=C(O)[C@@H]1C=C(C(F)(F)F)CN1.
What is the InChIKey of (2S)-4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid?
The InChIKey is PFDKPPQRIHIAMY-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H6F3NO2/c7-6(8,9)3-1-4(5(11)12)10-2-3/h1,4,10H,2H2,(H,11,12)/t4-/m0/s1.
What are the key properties of (2S)-4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid?
(2S)-4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid has a molecular weight of 181.11 g/mol, XLogP of 0.53, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 132561676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).