2-(4-fluoro-3-methylphenyl)-4-hydroxy-5-methoxybenzene-1,3-dicarbonitrile

C16H11FN2O2 — CID 131743315

IUPAC2-(4-fluoro-3-methylphenyl)-4-hydroxy-5-methoxybenzene-1,3-dicarbonitrile
SMILESCOc1cc(C#N)c(-c2ccc(F)c(C)c2)c(C#N)c1O
InChIInChI=1S/C16H11FN2O2/c1-9-5-10(3-4-13(9)17)15-11(7-18)6-14(21-2)16(20)12(15)8-19/h3-6,20H,1-2H3
InChIKeyJHSPJPFTDOFTQD-UHFFFAOYSA-N
MW282.27 g/mol
LogP3.26
Rot. Bonds2

About 2-(4-fluoro-3-methylphenyl)-4-hydroxy-5-methoxybenzene-1,3-dicarbonitrile

2-(4-fluoro-3-methylphenyl)-4-hydroxy-5-methoxybenzene-1,3-dicarbonitrile (PubChem CID 131743315) has the molecular formula C16H11FN2O2 and a molecular weight of 282.27 g/mol. Its IUPAC name is 2-(4-fluoro-3-methylphenyl)-4-hydroxy-5-methoxybenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-(4-fluoro-3-methylphenyl)-4-hydroxy-5-methoxybenzene-1,3-dicarbonitrile
PubChem CID131743315
Molecular FormulaC16H11FN2O2
Molecular Weight282.27 g/mol
Exact Mass282.08
IUPAC Name2-(4-fluoro-3-methylphenyl)-4-hydroxy-5-methoxybenzene-1,3-dicarbonitrile
SMILESCOc1cc(C#N)c(-c2ccc(F)c(C)c2)c(C#N)c1O
InChIInChI=1S/C16H11FN2O2/c1-9-5-10(3-4-13(9)17)15-11(7-18)6-14(21-2)16(20)12(15)8-19/h3-6,20H,1-2H3
InChIKeyJHSPJPFTDOFTQD-UHFFFAOYSA-N
XLogP3.26
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methylphenyl)-4-hydroxy-5-methoxybenzene-1,3-dicarbonitrile?
The IUPAC name of 2-(4-fluoro-3-methylphenyl)-4-hydroxy-5-methoxybenzene-1,3-dicarbonitrile (CID 131743315) is 2-(4-fluoro-3-methylphenyl)-4-hydroxy-5-methoxybenzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-(4-fluoro-3-methylphenyl)-4-hydroxy-5-methoxybenzene-1,3-dicarbonitrile?
The canonical SMILES for 2-(4-fluoro-3-methylphenyl)-4-hydroxy-5-methoxybenzene-1,3-dicarbonitrile is COc1cc(C#N)c(-c2ccc(F)c(C)c2)c(C#N)c1O.
What is the InChIKey of 2-(4-fluoro-3-methylphenyl)-4-hydroxy-5-methoxybenzene-1,3-dicarbonitrile?
The InChIKey is JHSPJPFTDOFTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O2/c1-9-5-10(3-4-13(9)17)15-11(7-18)6-14(21-2)16(20)12(15)8-19/h3-6,20H,1-2H3.
What are the key properties of 2-(4-fluoro-3-methylphenyl)-4-hydroxy-5-methoxybenzene-1,3-dicarbonitrile?
2-(4-fluoro-3-methylphenyl)-4-hydroxy-5-methoxybenzene-1,3-dicarbonitrile has a molecular weight of 282.27 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methylphenyl)-4-hydroxy-5-methoxybenzene-1,3-dicarbonitrile is sourced from PubChem (CID 131743315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).