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

C21H21F4NO2 — CID 10172897

IUPAC3-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzonitrile
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1cccc(C#N)c1)C(F)(F)F
InChIInChI=1S/C21H21F4NO2/c1-19(2,17-10-16(22)7-8-18(17)28-3)13-20(27,21(23,24)25)11-14-5-4-6-15(9-14)12-26/h4-10,27H,11,13H2,1-3H3
InChIKeyKDMGOYHSUFIUAT-UHFFFAOYSA-N
MW395.40 g/mol
LogP4.91
Rot. Bonds6

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

3-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzonitrile (PubChem CID 10172897) has the molecular formula C21H21F4NO2 and a molecular weight of 395.40 g/mol. Its IUPAC name is 3-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzonitrile.

Molecular Properties

Compound Name3-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzonitrile
PubChem CID10172897
Molecular FormulaC21H21F4NO2
Molecular Weight395.40 g/mol
Exact Mass395.15
IUPAC Name3-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzonitrile
SMILESCOc1ccc(F)cc1C(C)(C)CC(O)(Cc1cccc(C#N)c1)C(F)(F)F
InChIInChI=1S/C21H21F4NO2/c1-19(2,17-10-16(22)7-8-18(17)28-3)13-20(27,21(23,24)25)11-14-5-4-6-15(9-14)12-26/h4-10,27H,11,13H2,1-3H3
InChIKeyKDMGOYHSUFIUAT-UHFFFAOYSA-N
XLogP4.91
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzonitrile?
The IUPAC name of 3-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzonitrile (CID 10172897) is 3-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzonitrile.
What is the SMILES notation for 3-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzonitrile?
The canonical SMILES for 3-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzonitrile is COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cccc(C#N)c1)C(F)(F)F.
What is the InChIKey of 3-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzonitrile?
The InChIKey is KDMGOYHSUFIUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4NO2/c1-19(2,17-10-16(22)7-8-18(17)28-3)13-20(27,21(23,24)25)11-14-5-4-6-15(9-14)12-26/h4-10,27H,11,13H2,1-3H3.
What are the key properties of 3-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzonitrile?
3-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzonitrile has a molecular weight of 395.40 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]benzonitrile is sourced from PubChem (CID 10172897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).