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

C22H23F4NO2 — CID 58960031

IUPAC2-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4,6-dimethylbenzonitrile
SMILESCc1cc(C)c(C#N)c(CC(O)(CC(C)(C)c2cc(F)ccc2O)C(F)(F)F)c1
InChIInChI=1S/C22H23F4NO2/c1-13-7-14(2)17(11-27)15(8-13)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
InChIKeyGARBLAZBLHMZHG-UHFFFAOYSA-N
MW409.42 g/mol
LogP5.22
Rot. Bonds5

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

2-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4,6-dimethylbenzonitrile (PubChem CID 58960031) has the molecular formula C22H23F4NO2 and a molecular weight of 409.42 g/mol. Its IUPAC name is 2-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4,6-dimethylbenzonitrile.

Molecular Properties

Compound Name2-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4,6-dimethylbenzonitrile
PubChem CID58960031
Molecular FormulaC22H23F4NO2
Molecular Weight409.42 g/mol
Exact Mass409.17
IUPAC Name2-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4,6-dimethylbenzonitrile
SMILESCc1cc(C)c(C#N)c(CC(O)(CC(C)(C)c2cc(F)ccc2O)C(F)(F)F)c1
InChIInChI=1S/C22H23F4NO2/c1-13-7-14(2)17(11-27)15(8-13)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
InChIKeyGARBLAZBLHMZHG-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

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Related Compounds

4-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-2,6-dimethylbenzonitrile
CID 58960010
2-(4-benzyl-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl)-4-fluorophenol
CID 58959924
4-fluoro-2-[5,5,5-trifluoro-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxy-2-methylpentan-2-yl]phenol
CID 58959967
7-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile
CID 66688587
4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzonitrile
CID 10287444
4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]phenol
CID 11546029
4-fluoro-2-[(4R)-5,5,5-trifluoro-4-hydroxy-2-methyl-4-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-yl]phenol
CID 46937290
2-[4-[(3-chloroquinolin-4-yl)methyl]-5,5,5-trifluoro-4-hydroxy-2-methylpentan-2-yl]-4-fluorophenol
CID 10173613
1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-2,4-dimethylpentan-2-ol
CID 91089694
N-[3,5-bis(trifluoromethyl)phenyl]-5-(5-fluoro-2-hydroxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanamide
CID 87313305
5-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-(quinolin-4-ylmethyl)pentan-2-yl]phenol
CID 22398563
2-[(3-chloro-5-methylphenyl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 10216465

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4,6-dimethylbenzonitrile?
The IUPAC name of 2-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4,6-dimethylbenzonitrile (CID 58960031) is 2-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4,6-dimethylbenzonitrile.
What is the SMILES notation for 2-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4,6-dimethylbenzonitrile?
The canonical SMILES for 2-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4,6-dimethylbenzonitrile is Cc1cc(C)c(C#N)c(CC(O)(CC(C)(C)c2cc(F)ccc2O)C(F)(F)F)c1.
What is the InChIKey of 2-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4,6-dimethylbenzonitrile?
The InChIKey is GARBLAZBLHMZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4NO2/c1-13-7-14(2)17(11-27)15(8-13)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 2-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4,6-dimethylbenzonitrile?
2-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4,6-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 2-[4-(5-fluoro-2-hydroxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-4,6-dimethylbenzonitrile is sourced from PubChem (CID 58960031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).