4-[1-(4-fluorophenyl)-1-hydroxy-3-methylbutyl]-3-(hydroxymethyl)benzonitrile

C19H20FNO2 — CID 66838775

IUPAC4-[1-(4-fluorophenyl)-1-hydroxy-3-methylbutyl]-3-(hydroxymethyl)benzonitrile
SMILESCC(C)CC(O)(c1ccc(F)cc1)c1ccc(C#N)cc1CO
InChIInChI=1S/C19H20FNO2/c1-13(2)10-19(23,16-4-6-17(20)7-5-16)18-8-3-14(11-21)9-15(18)12-22/h3-9,13,22-23H,10,12H2,1-2H3
InChIKeyOVMZZDSKRLPDPU-UHFFFAOYSA-N
MW313.37 g/mol
LogP3.47
Rot. Bonds5

About 4-[1-(4-fluorophenyl)-1-hydroxy-3-methylbutyl]-3-(hydroxymethyl)benzonitrile

4-[1-(4-fluorophenyl)-1-hydroxy-3-methylbutyl]-3-(hydroxymethyl)benzonitrile (PubChem CID 66838775) has the molecular formula C19H20FNO2 and a molecular weight of 313.37 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)-1-hydroxy-3-methylbutyl]-3-(hydroxymethyl)benzonitrile.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)-1-hydroxy-3-methylbutyl]-3-(hydroxymethyl)benzonitrile
PubChem CID66838775
Molecular FormulaC19H20FNO2
Molecular Weight313.37 g/mol
Exact Mass313.15
IUPAC Name4-[1-(4-fluorophenyl)-1-hydroxy-3-methylbutyl]-3-(hydroxymethyl)benzonitrile
SMILESCC(C)CC(O)(c1ccc(F)cc1)c1ccc(C#N)cc1CO
InChIInChI=1S/C19H20FNO2/c1-13(2)10-19(23,16-4-6-17(20)7-5-16)18-8-3-14(11-21)9-15(18)12-22/h3-9,13,22-23H,10,12H2,1-2H3
InChIKeyOVMZZDSKRLPDPU-UHFFFAOYSA-N
XLogP3.47
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)-1-hydroxy-3-methylbutyl]-3-(hydroxymethyl)benzonitrile?
The IUPAC name of 4-[1-(4-fluorophenyl)-1-hydroxy-3-methylbutyl]-3-(hydroxymethyl)benzonitrile (CID 66838775) is 4-[1-(4-fluorophenyl)-1-hydroxy-3-methylbutyl]-3-(hydroxymethyl)benzonitrile.
What is the SMILES notation for 4-[1-(4-fluorophenyl)-1-hydroxy-3-methylbutyl]-3-(hydroxymethyl)benzonitrile?
The canonical SMILES for 4-[1-(4-fluorophenyl)-1-hydroxy-3-methylbutyl]-3-(hydroxymethyl)benzonitrile is CC(C)CC(O)(c1ccc(F)cc1)c1ccc(C#N)cc1CO.
What is the InChIKey of 4-[1-(4-fluorophenyl)-1-hydroxy-3-methylbutyl]-3-(hydroxymethyl)benzonitrile?
The InChIKey is OVMZZDSKRLPDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO2/c1-13(2)10-19(23,16-4-6-17(20)7-5-16)18-8-3-14(11-21)9-15(18)12-22/h3-9,13,22-23H,10,12H2,1-2H3.
What are the key properties of 4-[1-(4-fluorophenyl)-1-hydroxy-3-methylbutyl]-3-(hydroxymethyl)benzonitrile?
4-[1-(4-fluorophenyl)-1-hydroxy-3-methylbutyl]-3-(hydroxymethyl)benzonitrile has a molecular weight of 313.37 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)-1-hydroxy-3-methylbutyl]-3-(hydroxymethyl)benzonitrile is sourced from PubChem (CID 66838775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).