5-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrrole

C12H12F3N — CID 134897417

IUPAC5-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrrole
SMILESFC(F)(F)c1ccccc1CC1=NCCC1
InChIInChI=1S/C12H12F3N/c13-12(14,15)11-6-2-1-4-9(11)8-10-5-3-7-16-10/h1-2,4,6H,3,5,7-8H2
InChIKeyCMKJROBYDJFWLL-UHFFFAOYSA-N
MW227.23 g/mol
LogP3.48
Rot. Bonds2

About 5-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrrole

5-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrrole (PubChem CID 134897417) has the molecular formula C12H12F3N and a molecular weight of 227.23 g/mol. Its IUPAC name is 5-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name5-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrrole
PubChem CID134897417
Molecular FormulaC12H12F3N
Molecular Weight227.23 g/mol
Exact Mass227.09
IUPAC Name5-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrrole
SMILESFC(F)(F)c1ccccc1CC1=NCCC1
InChIInChI=1S/C12H12F3N/c13-12(14,15)11-6-2-1-4-9(11)8-10-5-3-7-16-10/h1-2,4,6H,3,5,7-8H2
InChIKeyCMKJROBYDJFWLL-UHFFFAOYSA-N
XLogP3.48
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrrole?
The IUPAC name of 5-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrrole (CID 134897417) is 5-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 5-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 5-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrrole is FC(F)(F)c1ccccc1CC1=NCCC1.
What is the InChIKey of 5-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrrole?
The InChIKey is CMKJROBYDJFWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N/c13-12(14,15)11-6-2-1-4-9(11)8-10-5-3-7-16-10/h1-2,4,6H,3,5,7-8H2.
What are the key properties of 5-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrrole?
5-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrrole has a molecular weight of 227.23 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 134897417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).