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

C16H12F4N2O — CID 162383371

IUPAC3-fluoro-5-[4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile
SMILESN#Cc1cc(F)cc(-n2cc(C(F)(F)F)c3c2CCCC3O)c1
InChIInChI=1S/C16H12F4N2O/c17-10-4-9(7-21)5-11(6-10)22-8-12(16(18,19)20)15-13(22)2-1-3-14(15)23/h4-6,8,14,23H,1-3H2
InChIKeyVJQRROXUYCCQHE-UHFFFAOYSA-N
MW324.28 g/mol
LogP3.88
Rot. Bonds1

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

3-fluoro-5-[4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile (PubChem CID 162383371) has the molecular formula C16H12F4N2O and a molecular weight of 324.28 g/mol. Its IUPAC name is 3-fluoro-5-[4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile
PubChem CID162383371
Molecular FormulaC16H12F4N2O
Molecular Weight324.28 g/mol
Exact Mass324.09
IUPAC Name3-fluoro-5-[4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile
SMILESN#Cc1cc(F)cc(-n2cc(C(F)(F)F)c3c2CCCC3O)c1
InChIInChI=1S/C16H12F4N2O/c17-10-4-9(7-21)5-11(6-10)22-8-12(16(18,19)20)15-13(22)2-1-3-14(15)23/h4-6,8,14,23H,1-3H2
InChIKeyVJQRROXUYCCQHE-UHFFFAOYSA-N
XLogP3.88
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.28
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-5-[4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile (CID 162383371) is 3-fluoro-5-[4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile is N#Cc1cc(F)cc(-n2cc(C(F)(F)F)c3c2CCCC3O)c1.
What is the InChIKey of 3-fluoro-5-[4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile?
The InChIKey is VJQRROXUYCCQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4N2O/c17-10-4-9(7-21)5-11(6-10)22-8-12(16(18,19)20)15-13(22)2-1-3-14(15)23/h4-6,8,14,23H,1-3H2.
What are the key properties of 3-fluoro-5-[4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile?
3-fluoro-5-[4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile has a molecular weight of 324.28 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[4-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydroindol-1-yl]benzonitrile is sourced from PubChem (CID 162383371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).