5-fluoro-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile

C17H10F4N2O2 — CID 90808002

IUPAC5-fluoro-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile
SMILESN#Cc1c(F)ccc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C17H10F4N2O2/c18-14-6-3-11-9-23(16(24)15(11)13(14)7-22)8-10-1-4-12(5-2-10)25-17(19,20)21/h1-6,9,24H,8H2
InChIKeyGQKOXWLHZYGFCE-UHFFFAOYSA-N
MW350.27 g/mol
LogP4.30
Rot. Bonds3

About 5-fluoro-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile

5-fluoro-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile (PubChem CID 90808002) has the molecular formula C17H10F4N2O2 and a molecular weight of 350.27 g/mol. Its IUPAC name is 5-fluoro-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile.

Molecular Properties

Compound Name5-fluoro-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile
PubChem CID90808002
Molecular FormulaC17H10F4N2O2
Molecular Weight350.27 g/mol
Exact Mass350.07
IUPAC Name5-fluoro-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile
SMILESN#Cc1c(F)ccc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C17H10F4N2O2/c18-14-6-3-11-9-23(16(24)15(11)13(14)7-22)8-10-1-4-12(5-2-10)25-17(19,20)21/h1-6,9,24H,8H2
InChIKeyGQKOXWLHZYGFCE-UHFFFAOYSA-N
XLogP4.30
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.27
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(1-Ethylpiperidin-4-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90686906
7-Methyl-5-(pyridin-4-ylmethoxy)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90690987
2-[[4-(4-Fluorophenoxy)phenyl]methyl]-7-methyl-5-pyridin-2-ylisoindol-1-ol
CID 90700030
5-Bromo-2-[[4-(3-fluorophenoxy)phenyl]methyl]-7-methylisoindol-1-ol
CID 90700900
2-[3-[4-(4-Fluorophenoxy)phenyl]propyl]-7-iodoisoindol-1-ol
CID 90701761
5-Chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-7-(trifluoromethyl)isoindol-1-ol
CID 90703191
7-Methyl-5-nitro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90704649
7-Methyl-5-[(pyridin-3-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90705666
6-Fluoro-2-[(4-fluorophenyl)methyl]-7-methylisoindol-1-ol
CID 90705871
Tert-butyl 4-[3-[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]propyl]piperidine-1-carboxylate
CID 90708095
5-Methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-7-(trifluoromethyl)isoindol-1-ol
CID 90710239
7-Methyl-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90714114

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile?
The IUPAC name of 5-fluoro-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile (CID 90808002) is 5-fluoro-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile.
What is the SMILES notation for 5-fluoro-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile?
The canonical SMILES for 5-fluoro-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile is N#Cc1c(F)ccc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12.
What is the InChIKey of 5-fluoro-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile?
The InChIKey is GQKOXWLHZYGFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F4N2O2/c18-14-6-3-11-9-23(16(24)15(11)13(14)7-22)8-10-1-4-12(5-2-10)25-17(19,20)21/h1-6,9,24H,8H2.
What are the key properties of 5-fluoro-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile?
5-fluoro-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile has a molecular weight of 350.27 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile is sourced from PubChem (CID 90808002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).