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

C17H10F4N2O2 — CID 91353191

IUPAC6-fluoro-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile
SMILESN#Cc1cc(F)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C17H10F4N2O2/c18-13-5-11(7-22)15-12(6-13)9-23(16(15)24)8-10-1-3-14(4-2-10)25-17(19,20)21/h1-6,9,24H,8H2
InChIKeyLHJGFUFXSQIPQN-UHFFFAOYSA-N
MW350.27 g/mol
LogP4.30
Rot. Bonds3

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

6-fluoro-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile (PubChem CID 91353191) has the molecular formula C17H10F4N2O2 and a molecular weight of 350.27 g/mol. Its IUPAC name is 6-fluoro-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile.

Molecular Properties

Compound Name6-fluoro-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile
PubChem CID91353191
Molecular FormulaC17H10F4N2O2
Molecular Weight350.27 g/mol
Exact Mass350.07
IUPAC Name6-fluoro-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile
SMILESN#Cc1cc(F)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C17H10F4N2O2/c18-13-5-11(7-22)15-12(6-13)9-23(16(15)24)8-10-1-3-14(4-2-10)25-17(19,20)21/h1-6,9,24H,8H2
InChIKeyLHJGFUFXSQIPQN-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

6-(difluoromethoxy)-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile
CID 123192188
6-fluoro-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]methyl]isoindole-4-carbonitrile
CID 91467582
1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carbonitrile
CID 91182983
methyl 1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylate
CID 90957439
5-(bromomethyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 91034424
7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 91339955
7-methyl-5-[(1-methylpiperidin-4-yl)methoxy]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90928115
7-methyl-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 91575552
7-methyl-5-[(pyridin-4-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90862048
5-[(2-hydroxypropylamino)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90853100
7-chloro-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 91567901
7-chloro-5-[3-(1-methylpiperidin-4-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 91025235

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile?
The IUPAC name of 6-fluoro-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile (CID 91353191) is 6-fluoro-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile.
What is the SMILES notation for 6-fluoro-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile?
The canonical SMILES for 6-fluoro-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile is N#Cc1cc(F)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12.
What is the InChIKey of 6-fluoro-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile?
The InChIKey is LHJGFUFXSQIPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F4N2O2/c18-13-5-11(7-22)15-12(6-13)9-23(16(15)24)8-10-1-3-14(4-2-10)25-17(19,20)21/h1-6,9,24H,8H2.
What are the key properties of 6-fluoro-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile?
6-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 6-fluoro-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile is sourced from PubChem (CID 91353191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).