4-(2,4-dimethoxyphenyl)-2,3,5,6-tetrafluorobenzonitrile

C15H9F4NO2 — CID 51050859

IUPAC4-(2,4-dimethoxyphenyl)-2,3,5,6-tetrafluorobenzonitrile
SMILESCOc1ccc(-c2c(F)c(F)c(C#N)c(F)c2F)c(OC)c1
InChIInChI=1S/C15H9F4NO2/c1-21-7-3-4-8(10(5-7)22-2)11-14(18)12(16)9(6-20)13(17)15(11)19/h3-5H,1-2H3
InChIKeyVTSWSVLGEKRVBZ-UHFFFAOYSA-N
MW311.23 g/mol
LogP3.80
Rot. Bonds3

About 4-(2,4-dimethoxyphenyl)-2,3,5,6-tetrafluorobenzonitrile

4-(2,4-dimethoxyphenyl)-2,3,5,6-tetrafluorobenzonitrile (PubChem CID 51050859) has the molecular formula C15H9F4NO2 and a molecular weight of 311.23 g/mol. Its IUPAC name is 4-(2,4-dimethoxyphenyl)-2,3,5,6-tetrafluorobenzonitrile.

Molecular Properties

Compound Name4-(2,4-dimethoxyphenyl)-2,3,5,6-tetrafluorobenzonitrile
PubChem CID51050859
Molecular FormulaC15H9F4NO2
Molecular Weight311.23 g/mol
Exact Mass311.06
IUPAC Name4-(2,4-dimethoxyphenyl)-2,3,5,6-tetrafluorobenzonitrile
SMILESCOc1ccc(-c2c(F)c(F)c(C#N)c(F)c2F)c(OC)c1
InChIInChI=1S/C15H9F4NO2/c1-21-7-3-4-8(10(5-7)22-2)11-14(18)12(16)9(6-20)13(17)15(11)19/h3-5H,1-2H3
InChIKeyVTSWSVLGEKRVBZ-UHFFFAOYSA-N
XLogP3.80
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.23
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[1,1'-Biphenyl]-4-carbonitrile, 4'-methoxy-
CID 93892
2,6-Dimethoxybenzonitrile
CID 85648
2-Methoxy-4-(o-tolyloxy)benzonitrile
CID 11715659
2-Methoxy-4-(m-tolyloxy)benzonitrile
CID 44565104
2-Methoxy-4-(p-tolyloxy)benzonitrile
CID 44565150
4''-Methoxy-3-trifluoromethyl-biphenyl-4-carbonitrile
CID 44434093
2-amino-4-(2,4-dimethoxyphenyl)-7-methoxy-4H-chromene-3-carbonitrile
CID 73143827
2-amino-7-methoxy-4-(4-methoxyphenyl)-4H-chromene-3-carbonitrile
CID 102565298
2-amino-7-methoxy-4-phenyl-4H-chromene-3-carbonitrile
CID 4167596
3-Fluoro-4-(4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl)benzonitrile
CID 10126940
4-[4-(5-Fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-trifluoromethylpentyl]benzonitrile
CID 10287444
3-(3,5-Dimethoxy-phenyl)-3-(4-methoxy-phenyl)-acrylonitrile
CID 69204109

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxyphenyl)-2,3,5,6-tetrafluorobenzonitrile?
The IUPAC name of 4-(2,4-dimethoxyphenyl)-2,3,5,6-tetrafluorobenzonitrile (CID 51050859) is 4-(2,4-dimethoxyphenyl)-2,3,5,6-tetrafluorobenzonitrile.
What is the SMILES notation for 4-(2,4-dimethoxyphenyl)-2,3,5,6-tetrafluorobenzonitrile?
The canonical SMILES for 4-(2,4-dimethoxyphenyl)-2,3,5,6-tetrafluorobenzonitrile is COc1ccc(-c2c(F)c(F)c(C#N)c(F)c2F)c(OC)c1.
What is the InChIKey of 4-(2,4-dimethoxyphenyl)-2,3,5,6-tetrafluorobenzonitrile?
The InChIKey is VTSWSVLGEKRVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F4NO2/c1-21-7-3-4-8(10(5-7)22-2)11-14(18)12(16)9(6-20)13(17)15(11)19/h3-5H,1-2H3.
What are the key properties of 4-(2,4-dimethoxyphenyl)-2,3,5,6-tetrafluorobenzonitrile?
4-(2,4-dimethoxyphenyl)-2,3,5,6-tetrafluorobenzonitrile has a molecular weight of 311.23 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxyphenyl)-2,3,5,6-tetrafluorobenzonitrile is sourced from PubChem (CID 51050859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).