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

C8H14F3N — CID 162764925

IUPACethane;3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole
SMILESCC.FC(F)(F)CC1=CCNC1
InChIInChI=1S/C6H8F3N.C2H6/c7-6(8,9)3-5-1-2-10-4-5;1-2/h1,10H,2-4H2;1-2H3
InChIKeyJNGRTHRVQHVVMI-UHFFFAOYSA-N
MW181.20 g/mol
LogP2.49
Rot. Bonds1

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

ethane;3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole (PubChem CID 162764925) has the molecular formula C8H14F3N and a molecular weight of 181.20 g/mol. Its IUPAC name is ethane;3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole.

Molecular Properties

Compound Nameethane;3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole
PubChem CID162764925
Molecular FormulaC8H14F3N
Molecular Weight181.20 g/mol
Exact Mass181.11
IUPAC Nameethane;3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole
SMILESCC.FC(F)(F)CC1=CCNC1
InChIInChI=1S/C6H8F3N.C2H6/c7-6(8,9)3-5-1-2-10-4-5;1-2/h1,10H,2-4H2;1-2H3
InChIKeyJNGRTHRVQHVVMI-UHFFFAOYSA-N
XLogP2.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.20
LogP ≤ 52.49
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 ethane;3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole?
The IUPAC name of ethane;3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole (CID 162764925) is ethane;3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole.
What is the SMILES notation for ethane;3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole?
The canonical SMILES for ethane;3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole is CC.FC(F)(F)CC1=CCNC1.
What is the InChIKey of ethane;3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole?
The InChIKey is JNGRTHRVQHVVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N.C2H6/c7-6(8,9)3-5-1-2-10-4-5;1-2/h1,10H,2-4H2;1-2H3.
What are the key properties of ethane;3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole?
ethane;3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole has a molecular weight of 181.20 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole is sourced from PubChem (CID 162764925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).