5-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1H-isoindole

C17H16F3NO — CID 145346706

IUPAC5-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1H-isoindole
SMILESCc1cc(OCC(F)(F)F)ccc1-c1ccc2c(c1)CNC2
InChIInChI=1S/C17H16F3NO/c1-11-6-15(22-10-17(18,19)20)4-5-16(11)12-2-3-13-8-21-9-14(13)7-12/h2-7,21H,8-10H2,1H3
InChIKeyZWACSCXEKJCKJB-UHFFFAOYSA-N
MW307.32 g/mol
LogP4.21
Rot. Bonds3

About 5-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1H-isoindole

5-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1H-isoindole (PubChem CID 145346706) has the molecular formula C17H16F3NO and a molecular weight of 307.32 g/mol. Its IUPAC name is 5-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Name5-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1H-isoindole
PubChem CID145346706
Molecular FormulaC17H16F3NO
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Name5-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1H-isoindole
SMILESCc1cc(OCC(F)(F)F)ccc1-c1ccc2c(c1)CNC2
InChIInChI=1S/C17H16F3NO/c1-11-6-15(22-10-17(18,19)20)4-5-16(11)12-2-3-13-8-21-9-14(13)7-12/h2-7,21H,8-10H2,1H3
InChIKeyZWACSCXEKJCKJB-UHFFFAOYSA-N
XLogP4.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1H-isoindole?
The IUPAC name of 5-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1H-isoindole (CID 145346706) is 5-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1H-isoindole.
What is the SMILES notation for 5-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1H-isoindole?
The canonical SMILES for 5-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1H-isoindole is Cc1cc(OCC(F)(F)F)ccc1-c1ccc2c(c1)CNC2.
What is the InChIKey of 5-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1H-isoindole?
The InChIKey is ZWACSCXEKJCKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO/c1-11-6-15(22-10-17(18,19)20)4-5-16(11)12-2-3-13-8-21-9-14(13)7-12/h2-7,21H,8-10H2,1H3.
What are the key properties of 5-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1H-isoindole?
5-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1H-isoindole has a molecular weight of 307.32 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 145346706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).