3-fluoro-5-[5-fluoro-4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile

C16H11F5N2O — CID 162383387

IUPAC3-fluoro-5-[5-fluoro-4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile
SMILESN#Cc1cc(F)cc(-n2cc(C(F)(F)F)c3c2CCC(F)C3O)c1
InChIInChI=1S/C16H11F5N2O/c17-9-3-8(6-22)4-10(5-9)23-7-11(16(19,20)21)14-13(23)2-1-12(18)15(14)24/h3-5,7,12,15,24H,1-2H2
InChIKeyRYZWDZMBOZZANL-UHFFFAOYSA-N
MW342.27 g/mol
LogP3.82
Rot. Bonds1

About 3-fluoro-5-[5-fluoro-4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile

3-fluoro-5-[5-fluoro-4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile (PubChem CID 162383387) has the molecular formula C16H11F5N2O and a molecular weight of 342.27 g/mol. Its IUPAC name is 3-fluoro-5-[5-fluoro-4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[5-fluoro-4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile
PubChem CID162383387
Molecular FormulaC16H11F5N2O
Molecular Weight342.27 g/mol
Exact Mass342.08
IUPAC Name3-fluoro-5-[5-fluoro-4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile
SMILESN#Cc1cc(F)cc(-n2cc(C(F)(F)F)c3c2CCC(F)C3O)c1
InChIInChI=1S/C16H11F5N2O/c17-9-3-8(6-22)4-10(5-9)23-7-11(16(19,20)21)14-13(23)2-1-12(18)15(14)24/h3-5,7,12,15,24H,1-2H2
InChIKeyRYZWDZMBOZZANL-UHFFFAOYSA-N
XLogP3.82
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[5-fluoro-4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-5-[5-fluoro-4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile (CID 162383387) is 3-fluoro-5-[5-fluoro-4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[5-fluoro-4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[5-fluoro-4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile is N#Cc1cc(F)cc(-n2cc(C(F)(F)F)c3c2CCC(F)C3O)c1.
What is the InChIKey of 3-fluoro-5-[5-fluoro-4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile?
The InChIKey is RYZWDZMBOZZANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5N2O/c17-9-3-8(6-22)4-10(5-9)23-7-11(16(19,20)21)14-13(23)2-1-12(18)15(14)24/h3-5,7,12,15,24H,1-2H2.
What are the key properties of 3-fluoro-5-[5-fluoro-4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile?
3-fluoro-5-[5-fluoro-4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile has a molecular weight of 342.27 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[5-fluoro-4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile is sourced from PubChem (CID 162383387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).