3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole;hydrochloride

C6H9ClF3N — CID 155144947

IUPAC3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole;hydrochloride
SMILESCl.FC(F)(F)CC1=CCNC1
InChIInChI=1S/C6H8F3N.ClH/c7-6(8,9)3-5-1-2-10-4-5;/h1,10H,2-4H2;1H
InChIKeyBGEHLPLTVIMTJU-UHFFFAOYSA-N
MW187.59 g/mol
LogP1.89
Rot. Bonds1

About 3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole;hydrochloride

3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole;hydrochloride (PubChem CID 155144947) has the molecular formula C6H9ClF3N and a molecular weight of 187.59 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole;hydrochloride.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole;hydrochloride
PubChem CID155144947
Molecular FormulaC6H9ClF3N
Molecular Weight187.59 g/mol
Exact Mass187.04
IUPAC Name3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole;hydrochloride
SMILESCl.FC(F)(F)CC1=CCNC1
InChIInChI=1S/C6H8F3N.ClH/c7-6(8,9)3-5-1-2-10-4-5;/h1,10H,2-4H2;1H
InChIKeyBGEHLPLTVIMTJU-UHFFFAOYSA-N
XLogP1.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.59
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole;hydrochloride?
The IUPAC name of 3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole;hydrochloride (CID 155144947) is 3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole;hydrochloride.
What is the SMILES notation for 3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole;hydrochloride?
The canonical SMILES for 3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole;hydrochloride is Cl.FC(F)(F)CC1=CCNC1.
What is the InChIKey of 3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole;hydrochloride?
The InChIKey is BGEHLPLTVIMTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N.ClH/c7-6(8,9)3-5-1-2-10-4-5;/h1,10H,2-4H2;1H.
What are the key properties of 3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole;hydrochloride?
3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole;hydrochloride has a molecular weight of 187.59 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole;hydrochloride is sourced from PubChem (CID 155144947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).