2-[(4-fluorophenyl)methyl]-4-hydroxy-5-methoxybenzene-1,3-dicarbonitrile

C16H11FN2O2 — CID 90024924

IUPAC2-[(4-fluorophenyl)methyl]-4-hydroxy-5-methoxybenzene-1,3-dicarbonitrile
SMILESCOc1cc(C#N)c(Cc2ccc(F)cc2)c(C#N)c1O
InChIInChI=1S/C16H11FN2O2/c1-21-15-7-11(8-18)13(14(9-19)16(15)20)6-10-2-4-12(17)5-3-10/h2-5,7,20H,6H2,1H3
InChIKeySLXKLMMVCKEIRO-UHFFFAOYSA-N
MW282.27 g/mol
LogP2.87
Rot. Bonds3

About 2-[(4-fluorophenyl)methyl]-4-hydroxy-5-methoxybenzene-1,3-dicarbonitrile

2-[(4-fluorophenyl)methyl]-4-hydroxy-5-methoxybenzene-1,3-dicarbonitrile (PubChem CID 90024924) has the molecular formula C16H11FN2O2 and a molecular weight of 282.27 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-4-hydroxy-5-methoxybenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-4-hydroxy-5-methoxybenzene-1,3-dicarbonitrile
PubChem CID90024924
Molecular FormulaC16H11FN2O2
Molecular Weight282.27 g/mol
Exact Mass282.08
IUPAC Name2-[(4-fluorophenyl)methyl]-4-hydroxy-5-methoxybenzene-1,3-dicarbonitrile
SMILESCOc1cc(C#N)c(Cc2ccc(F)cc2)c(C#N)c1O
InChIInChI=1S/C16H11FN2O2/c1-21-15-7-11(8-18)13(14(9-19)16(15)20)6-10-2-4-12(17)5-3-10/h2-5,7,20H,6H2,1H3
InChIKeySLXKLMMVCKEIRO-UHFFFAOYSA-N
XLogP2.87
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,6-dicyano-3-hydroxy-4-methoxyphenyl)methyl]benzoic acid
CID 118275178
2-(4-fluoro-3-methylphenyl)-4-hydroxy-5-methoxybenzene-1,3-dicarbonitrile
CID 131743315
4-hydroxy-5-methoxy-2-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarbonitrile
CID 131743309
2-[(4-cyano-3-methoxyphenyl)methoxy]-6-fluorobenzonitrile
CID 106788587
2-(3,4-dichlorophenyl)-4-hydroxy-5-methoxybenzene-1,3-dicarbonitrile
CID 131743308
2-[(4-fluorophenyl)methyl]-3,6-dimethylbenzonitrile
CID 15933387
6-[(4-fluorophenyl)methyl]-3-methoxy-2-(3-nitrophenyl)benzonitrile
CID 68788162
5-methoxy-2-[[4-(2,2,2-trifluoroethyl)phenyl]methyl]benzene-1,3-dicarbonitrile
CID 151292243
2-(4-fluoro-3-methoxyphenyl)-4,5-dihydroxybenzene-1,3-dicarbonitrile
CID 72547797
6-fluoro-2-hydroxy-3-methoxybenzonitrile
CID 117276436
5-[(4-amino-2,6-dimethoxyphenyl)methyl]-2-fluorobenzonitrile
CID 25110849
2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]-5-fluorobenzonitrile
CID 104663974

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-4-hydroxy-5-methoxybenzene-1,3-dicarbonitrile?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-4-hydroxy-5-methoxybenzene-1,3-dicarbonitrile (CID 90024924) is 2-[(4-fluorophenyl)methyl]-4-hydroxy-5-methoxybenzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-4-hydroxy-5-methoxybenzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-4-hydroxy-5-methoxybenzene-1,3-dicarbonitrile is COc1cc(C#N)c(Cc2ccc(F)cc2)c(C#N)c1O.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-4-hydroxy-5-methoxybenzene-1,3-dicarbonitrile?
The InChIKey is SLXKLMMVCKEIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O2/c1-21-15-7-11(8-18)13(14(9-19)16(15)20)6-10-2-4-12(17)5-3-10/h2-5,7,20H,6H2,1H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]-4-hydroxy-5-methoxybenzene-1,3-dicarbonitrile?
2-[(4-fluorophenyl)methyl]-4-hydroxy-5-methoxybenzene-1,3-dicarbonitrile has a molecular weight of 282.27 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-4-hydroxy-5-methoxybenzene-1,3-dicarbonitrile is sourced from PubChem (CID 90024924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).