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

C16H11F5N2O — CID 162383326

IUPAC2-fluoro-5-[(4S)-5-fluoro-4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile
SMILESN#Cc1cc(-n2cc(C(F)(F)F)c3c2CCC(F)[C@H]3O)ccc1F
InChIInChI=1S/C16H11F5N2O/c17-11-2-1-9(5-8(11)6-22)23-7-10(16(19,20)21)14-13(23)4-3-12(18)15(14)24/h1-2,5,7,12,15,24H,3-4H2/t12?,15-/m1/s1
InChIKeyWOBXCEQRNPCEFL-WPZCJLIBSA-N
MW342.27 g/mol
LogP3.82
Rot. Bonds1

About 2-fluoro-5-[(4S)-5-fluoro-4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile

2-fluoro-5-[(4S)-5-fluoro-4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile (PubChem CID 162383326) has the molecular formula C16H11F5N2O and a molecular weight of 342.27 g/mol. Its IUPAC name is 2-fluoro-5-[(4S)-5-fluoro-4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(4S)-5-fluoro-4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile
PubChem CID162383326
Molecular FormulaC16H11F5N2O
Molecular Weight342.27 g/mol
Exact Mass342.08
IUPAC Name2-fluoro-5-[(4S)-5-fluoro-4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile
SMILESN#Cc1cc(-n2cc(C(F)(F)F)c3c2CCC(F)[C@H]3O)ccc1F
InChIInChI=1S/C16H11F5N2O/c17-11-2-1-9(5-8(11)6-22)23-7-10(16(19,20)21)14-13(23)4-3-12(18)15(14)24/h1-2,5,7,12,15,24H,3-4H2/t12?,15-/m1/s1
InChIKeyWOBXCEQRNPCEFL-WPZCJLIBSA-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 2-fluoro-5-[(4S)-5-fluoro-4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-5-[(4S)-5-fluoro-4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile (CID 162383326) is 2-fluoro-5-[(4S)-5-fluoro-4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(4S)-5-fluoro-4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(4S)-5-fluoro-4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile is N#Cc1cc(-n2cc(C(F)(F)F)c3c2CCC(F)[C@H]3O)ccc1F.
What is the InChIKey of 2-fluoro-5-[(4S)-5-fluoro-4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile?
The InChIKey is WOBXCEQRNPCEFL-WPZCJLIBSA-N. The full InChI is InChI=1S/C16H11F5N2O/c17-11-2-1-9(5-8(11)6-22)23-7-10(16(19,20)21)14-13(23)4-3-12(18)15(14)24/h1-2,5,7,12,15,24H,3-4H2/t12?,15-/m1/s1.
What are the key properties of 2-fluoro-5-[(4S)-5-fluoro-4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile?
2-fluoro-5-[(4S)-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 2-fluoro-5-[(4S)-5-fluoro-4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile is sourced from PubChem (CID 162383326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).