6-(difluoromethoxy)-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile

C18H11F5N2O3 — CID 123192188

IUPAC6-(difluoromethoxy)-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile
SMILESN#Cc1cc(OC(F)F)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C18H11F5N2O3/c19-17(20)27-14-5-11(7-24)15-12(6-14)9-25(16(15)26)8-10-1-3-13(4-2-10)28-18(21,22)23/h1-6,9,17,26H,8H2
InChIKeyLZNICJVPBWUEJQ-UHFFFAOYSA-N
MW398.29 g/mol
LogP4.77
Rot. Bonds5

About 6-(difluoromethoxy)-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile

6-(difluoromethoxy)-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile (PubChem CID 123192188) has the molecular formula C18H11F5N2O3 and a molecular weight of 398.29 g/mol. Its IUPAC name is 6-(difluoromethoxy)-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile.

Molecular Properties

Compound Name6-(difluoromethoxy)-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile
PubChem CID123192188
Molecular FormulaC18H11F5N2O3
Molecular Weight398.29 g/mol
Exact Mass398.07
IUPAC Name6-(difluoromethoxy)-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile
SMILESN#Cc1cc(OC(F)F)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C18H11F5N2O3/c19-17(20)27-14-5-11(7-24)15-12(6-14)9-25(16(15)26)8-10-1-3-13(4-2-10)28-18(21,22)23/h1-6,9,17,26H,8H2
InChIKeyLZNICJVPBWUEJQ-UHFFFAOYSA-N
XLogP4.77
TPSA67.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(difluoromethoxy)-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile?
The IUPAC name of 6-(difluoromethoxy)-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile (CID 123192188) is 6-(difluoromethoxy)-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile.
What is the SMILES notation for 6-(difluoromethoxy)-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile?
The canonical SMILES for 6-(difluoromethoxy)-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile is N#Cc1cc(OC(F)F)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12.
What is the InChIKey of 6-(difluoromethoxy)-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile?
The InChIKey is LZNICJVPBWUEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F5N2O3/c19-17(20)27-14-5-11(7-24)15-12(6-14)9-25(16(15)26)8-10-1-3-13(4-2-10)28-18(21,22)23/h1-6,9,17,26H,8H2.
What are the key properties of 6-(difluoromethoxy)-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile?
6-(difluoromethoxy)-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile has a molecular weight of 398.29 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile is sourced from PubChem (CID 123192188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).