1-[[4-(trifluoromethyl)phenoxy]methyl]-2,3-dihydro-1H-isoindole

C16H14F3NO — CID 115104617

IUPAC1-[[4-(trifluoromethyl)phenoxy]methyl]-2,3-dihydro-1H-isoindole
SMILESFC(F)(F)c1ccc(OCC2NCc3ccccc32)cc1
InChIInChI=1S/C16H14F3NO/c17-16(18,19)12-5-7-13(8-6-12)21-10-15-14-4-2-1-3-11(14)9-20-15/h1-8,15,20H,9-10H2
InChIKeyNHYSHDWHIGFQCW-UHFFFAOYSA-N
MW293.29 g/mol
LogP3.93
Rot. Bonds3

About 1-[[4-(trifluoromethyl)phenoxy]methyl]-2,3-dihydro-1H-isoindole

1-[[4-(trifluoromethyl)phenoxy]methyl]-2,3-dihydro-1H-isoindole (PubChem CID 115104617) has the molecular formula C16H14F3NO and a molecular weight of 293.29 g/mol. Its IUPAC name is 1-[[4-(trifluoromethyl)phenoxy]methyl]-2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Name1-[[4-(trifluoromethyl)phenoxy]methyl]-2,3-dihydro-1H-isoindole
PubChem CID115104617
Molecular FormulaC16H14F3NO
Molecular Weight293.29 g/mol
Exact Mass293.10
IUPAC Name1-[[4-(trifluoromethyl)phenoxy]methyl]-2,3-dihydro-1H-isoindole
SMILESFC(F)(F)c1ccc(OCC2NCc3ccccc32)cc1
InChIInChI=1S/C16H14F3NO/c17-16(18,19)12-5-7-13(8-6-12)21-10-15-14-4-2-1-3-11(14)9-20-15/h1-8,15,20H,9-10H2
InChIKeyNHYSHDWHIGFQCW-UHFFFAOYSA-N
XLogP3.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(trifluoromethyl)phenoxy]methyl]-2,3-dihydro-1H-isoindole?
The IUPAC name of 1-[[4-(trifluoromethyl)phenoxy]methyl]-2,3-dihydro-1H-isoindole (CID 115104617) is 1-[[4-(trifluoromethyl)phenoxy]methyl]-2,3-dihydro-1H-isoindole.
What is the SMILES notation for 1-[[4-(trifluoromethyl)phenoxy]methyl]-2,3-dihydro-1H-isoindole?
The canonical SMILES for 1-[[4-(trifluoromethyl)phenoxy]methyl]-2,3-dihydro-1H-isoindole is FC(F)(F)c1ccc(OCC2NCc3ccccc32)cc1.
What is the InChIKey of 1-[[4-(trifluoromethyl)phenoxy]methyl]-2,3-dihydro-1H-isoindole?
The InChIKey is NHYSHDWHIGFQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO/c17-16(18,19)12-5-7-13(8-6-12)21-10-15-14-4-2-1-3-11(14)9-20-15/h1-8,15,20H,9-10H2.
What are the key properties of 1-[[4-(trifluoromethyl)phenoxy]methyl]-2,3-dihydro-1H-isoindole?
1-[[4-(trifluoromethyl)phenoxy]methyl]-2,3-dihydro-1H-isoindole has a molecular weight of 293.29 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(trifluoromethyl)phenoxy]methyl]-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 115104617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).