3-fluoro-4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzonitrile

C21H20F5NO2 — CID 10126940

IUPAC3-fluoro-4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzonitrile
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccc(C#N)cc1F)C(F)(F)F
InChIInChI=1S/C21H20F5NO2/c1-19(2,16-9-15(22)6-7-18(16)29-3)12-20(28,21(24,25)26)10-14-5-4-13(11-27)8-17(14)23/h4-9,28H,10,12H2,1-3H3
InChIKeyARAFJNZXJVLHDR-UHFFFAOYSA-N
MW413.39 g/mol
LogP5.05
Rot. Bonds6

About 3-fluoro-4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzonitrile

3-fluoro-4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzonitrile (PubChem CID 10126940) has the molecular formula C21H20F5NO2 and a molecular weight of 413.39 g/mol. Its IUPAC name is 3-fluoro-4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzonitrile
PubChem CID10126940
Molecular FormulaC21H20F5NO2
Molecular Weight413.39 g/mol
Exact Mass413.14
IUPAC Name3-fluoro-4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzonitrile
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccc(C#N)cc1F)C(F)(F)F
InChIInChI=1S/C21H20F5NO2/c1-19(2,16-9-15(22)6-7-18(16)29-3)12-20(28,21(24,25)26)10-14-5-4-13(11-27)8-17(14)23/h4-9,28H,10,12H2,1-3H3
InChIKeyARAFJNZXJVLHDR-UHFFFAOYSA-N
XLogP5.05
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.39
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzonitrile (CID 10126940) is 3-fluoro-4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzonitrile is COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccc(C#N)cc1F)C(F)(F)F.
What is the InChIKey of 3-fluoro-4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzonitrile?
The InChIKey is ARAFJNZXJVLHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F5NO2/c1-19(2,16-9-15(22)6-7-18(16)29-3)12-20(28,21(24,25)26)10-14-5-4-13(11-27)8-17(14)23/h4-9,28H,10,12H2,1-3H3.
What are the key properties of 3-fluoro-4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzonitrile?
3-fluoro-4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzonitrile has a molecular weight of 413.39 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzonitrile is sourced from PubChem (CID 10126940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).