4-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-2,6-dimethylbenzonitrile

C22H23F4NO2 — CID 58960010

IUPAC4-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-2,6-dimethylbenzonitrile
SMILESCc1cc(CC(O)(CC(C)(C)c2cc(F)ccc2O)C(F)(F)F)cc(C)c1C#N
InChIInChI=1S/C22H23F4NO2/c1-13-7-15(8-14(2)17(13)11-27)10-21(29,22(24,25)26)12-20(3,4)18-9-16(23)5-6-19(18)28/h5-9,28-29H,10,12H2,1-4H3
InChIKeyKRRQJMVUCCSQNQ-UHFFFAOYSA-N
MW409.42 g/mol
LogP5.22
Rot. Bonds5

About 4-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-2,6-dimethylbenzonitrile

4-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-2,6-dimethylbenzonitrile (PubChem CID 58960010) has the molecular formula C22H23F4NO2 and a molecular weight of 409.42 g/mol. Its IUPAC name is 4-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-2,6-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-2,6-dimethylbenzonitrile
PubChem CID58960010
Molecular FormulaC22H23F4NO2
Molecular Weight409.42 g/mol
Exact Mass409.17
IUPAC Name4-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-2,6-dimethylbenzonitrile
SMILESCc1cc(CC(O)(CC(C)(C)c2cc(F)ccc2O)C(F)(F)F)cc(C)c1C#N
InChIInChI=1S/C22H23F4NO2/c1-13-7-15(8-14(2)17(13)11-27)10-21(29,22(24,25)26)12-20(3,4)18-9-16(23)5-6-19(18)28/h5-9,28-29H,10,12H2,1-4H3
InChIKeyKRRQJMVUCCSQNQ-UHFFFAOYSA-N
XLogP5.22
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.42
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-2,6-dimethylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-2,6-dimethylbenzonitrile?
The IUPAC name of 4-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-2,6-dimethylbenzonitrile (CID 58960010) is 4-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-2,6-dimethylbenzonitrile.
What is the SMILES notation for 4-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-2,6-dimethylbenzonitrile?
The canonical SMILES for 4-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-2,6-dimethylbenzonitrile is Cc1cc(CC(O)(CC(C)(C)c2cc(F)ccc2O)C(F)(F)F)cc(C)c1C#N.
What is the InChIKey of 4-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-2,6-dimethylbenzonitrile?
The InChIKey is KRRQJMVUCCSQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4NO2/c1-13-7-15(8-14(2)17(13)11-27)10-21(29,22(24,25)26)12-20(3,4)18-9-16(23)5-6-19(18)28/h5-9,28-29H,10,12H2,1-4H3.
What are the key properties of 4-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-2,6-dimethylbenzonitrile?
4-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-2,6-dimethylbenzonitrile has a molecular weight of 409.42 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-2,6-dimethylbenzonitrile is sourced from PubChem (CID 58960010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).