3-[2-(2-ethenyl-5-fluorophenyl)-4-hydroxy-5-(trifluoromethyl)phenyl]benzonitrile

C22H13F4NO — CID 89401539

IUPAC3-[2-(2-ethenyl-5-fluorophenyl)-4-hydroxy-5-(trifluoromethyl)phenyl]benzonitrile
SMILESC=Cc1ccc(F)cc1-c1cc(O)c(C(F)(F)F)cc1-c1cccc(C#N)c1
InChIInChI=1S/C22H13F4NO/c1-2-14-6-7-16(23)9-17(14)19-11-21(28)20(22(24,25)26)10-18(19)15-5-3-4-13(8-15)12-27/h2-11,28H,1H2
InChIKeyLPLMBFMGTSPYHR-UHFFFAOYSA-N
MW383.34 g/mol
LogP6.40
Rot. Bonds3

About 3-[2-(2-ethenyl-5-fluorophenyl)-4-hydroxy-5-(trifluoromethyl)phenyl]benzonitrile

3-[2-(2-ethenyl-5-fluorophenyl)-4-hydroxy-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 89401539) has the molecular formula C22H13F4NO and a molecular weight of 383.34 g/mol. Its IUPAC name is 3-[2-(2-ethenyl-5-fluorophenyl)-4-hydroxy-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(2-ethenyl-5-fluorophenyl)-4-hydroxy-5-(trifluoromethyl)phenyl]benzonitrile
PubChem CID89401539
Molecular FormulaC22H13F4NO
Molecular Weight383.34 g/mol
Exact Mass383.09
IUPAC Name3-[2-(2-ethenyl-5-fluorophenyl)-4-hydroxy-5-(trifluoromethyl)phenyl]benzonitrile
SMILESC=Cc1ccc(F)cc1-c1cc(O)c(C(F)(F)F)cc1-c1cccc(C#N)c1
InChIInChI=1S/C22H13F4NO/c1-2-14-6-7-16(23)9-17(14)19-11-21(28)20(22(24,25)26)10-18(19)15-5-3-4-13(8-15)12-27/h2-11,28H,1H2
InChIKeyLPLMBFMGTSPYHR-UHFFFAOYSA-N
XLogP6.40
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.34
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-amino-4-fluorophenyl)benzonitrile
CID 107626378
9-[2-(3-cyanophenyl)-4-(2,7-dicyanocarbazol-9-yl)-5-(trifluoromethyl)phenyl]carbazole-2,7-dicarbonitrile
CID 146237938
3-[2-methyl-4-[2-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 90722010
3-[6-(2,5-difluorophenyl)-1-oxo-2,3-dihydroisoindol-5-yl]benzonitrile
CID 171097827
4-(3-fluorophenyl)-2-(trifluoromethyl)phenol
CID 46314050
3-bromo-5-(3-cyanophenyl)-4-hydroxybenzonitrile
CID 167329094
2-[6-(3-cyanophenyl)-3-oxo-1,2-dihydroisoindol-5-yl]-4-fluorobenzonitrile
CID 171097987
3-fluorobenzonitrile;hydrochloride
CID 140590350
3-(2,6-difluoro-3-hydroxyphenyl)benzonitrile
CID 56997957
4-fluoro-1-propan-2-yl-2-(trifluoromethyl)benzene;3-propan-2-ylbenzonitrile
CID 144768736
ethane;3-fluorobenzonitrile
CID 143604554
4-amino-3-(3-fluorophenyl)benzonitrile
CID 46314165

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-ethenyl-5-fluorophenyl)-4-hydroxy-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 3-[2-(2-ethenyl-5-fluorophenyl)-4-hydroxy-5-(trifluoromethyl)phenyl]benzonitrile (CID 89401539) is 3-[2-(2-ethenyl-5-fluorophenyl)-4-hydroxy-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[2-(2-ethenyl-5-fluorophenyl)-4-hydroxy-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 3-[2-(2-ethenyl-5-fluorophenyl)-4-hydroxy-5-(trifluoromethyl)phenyl]benzonitrile is C=Cc1ccc(F)cc1-c1cc(O)c(C(F)(F)F)cc1-c1cccc(C#N)c1.
What is the InChIKey of 3-[2-(2-ethenyl-5-fluorophenyl)-4-hydroxy-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is LPLMBFMGTSPYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F4NO/c1-2-14-6-7-16(23)9-17(14)19-11-21(28)20(22(24,25)26)10-18(19)15-5-3-4-13(8-15)12-27/h2-11,28H,1H2.
What are the key properties of 3-[2-(2-ethenyl-5-fluorophenyl)-4-hydroxy-5-(trifluoromethyl)phenyl]benzonitrile?
3-[2-(2-ethenyl-5-fluorophenyl)-4-hydroxy-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 383.34 g/mol, XLogP of 6.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-ethenyl-5-fluorophenyl)-4-hydroxy-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 89401539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).