3,4-bis(trifluoromethyl)-2,5-dihydro-1H-pyrrole;hydrochloride

C6H6ClF6N — CID 71733189

IUPAC3,4-bis(trifluoromethyl)-2,5-dihydro-1H-pyrrole;hydrochloride
SMILESCl.FC(F)(F)C1=C(C(F)(F)F)CNC1
InChIInChI=1S/C6H5F6N.ClH/c7-5(8,9)3-1-13-2-4(3)6(10,11)12;/h13H,1-2H2;1H
InChIKeyNGQRHBYGHOYZEQ-UHFFFAOYSA-N
MW241.56 g/mol
LogP2.43
Rot. Bonds

About 3,4-bis(trifluoromethyl)-2,5-dihydro-1H-pyrrole;hydrochloride

3,4-bis(trifluoromethyl)-2,5-dihydro-1H-pyrrole;hydrochloride (PubChem CID 71733189) has the molecular formula C6H6ClF6N and a molecular weight of 241.56 g/mol. Its IUPAC name is 3,4-bis(trifluoromethyl)-2,5-dihydro-1H-pyrrole;hydrochloride.

Molecular Properties

Compound Name3,4-bis(trifluoromethyl)-2,5-dihydro-1H-pyrrole;hydrochloride
PubChem CID71733189
Molecular FormulaC6H6ClF6N
Molecular Weight241.56 g/mol
Exact Mass241.01
IUPAC Name3,4-bis(trifluoromethyl)-2,5-dihydro-1H-pyrrole;hydrochloride
SMILESCl.FC(F)(F)C1=C(C(F)(F)F)CNC1
InChIInChI=1S/C6H5F6N.ClH/c7-5(8,9)3-1-13-2-4(3)6(10,11)12;/h13H,1-2H2;1H
InChIKeyNGQRHBYGHOYZEQ-UHFFFAOYSA-N
XLogP2.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.56
LogP ≤ 52.43
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 3,4-bis(trifluoromethyl)-2,5-dihydro-1H-pyrrole;hydrochloride?
The IUPAC name of 3,4-bis(trifluoromethyl)-2,5-dihydro-1H-pyrrole;hydrochloride (CID 71733189) is 3,4-bis(trifluoromethyl)-2,5-dihydro-1H-pyrrole;hydrochloride.
What is the SMILES notation for 3,4-bis(trifluoromethyl)-2,5-dihydro-1H-pyrrole;hydrochloride?
The canonical SMILES for 3,4-bis(trifluoromethyl)-2,5-dihydro-1H-pyrrole;hydrochloride is Cl.FC(F)(F)C1=C(C(F)(F)F)CNC1.
What is the InChIKey of 3,4-bis(trifluoromethyl)-2,5-dihydro-1H-pyrrole;hydrochloride?
The InChIKey is NGQRHBYGHOYZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F6N.ClH/c7-5(8,9)3-1-13-2-4(3)6(10,11)12;/h13H,1-2H2;1H.
What are the key properties of 3,4-bis(trifluoromethyl)-2,5-dihydro-1H-pyrrole;hydrochloride?
3,4-bis(trifluoromethyl)-2,5-dihydro-1H-pyrrole;hydrochloride has a molecular weight of 241.56 g/mol, XLogP of 2.43, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(trifluoromethyl)-2,5-dihydro-1H-pyrrole;hydrochloride is sourced from PubChem (CID 71733189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).