5-(2,6-dimethylphenyl)-2-fluorobenzene-1,3-dicarbonitrile;ethane

C18H17FN2 — CID 144713865

IUPAC5-(2,6-dimethylphenyl)-2-fluorobenzene-1,3-dicarbonitrile;ethane
SMILESCC.Cc1cccc(C)c1-c1cc(C#N)c(F)c(C#N)c1
InChIInChI=1S/C16H11FN2.C2H6/c1-10-4-3-5-11(2)15(10)12-6-13(8-18)16(17)14(7-12)9-19;1-2/h3-7H,1-2H3;1-2H3
InChIKeyDUGPAOSCPXWIPE-UHFFFAOYSA-N
MW280.35 g/mol
LogP4.88
Rot. Bonds1

About 5-(2,6-dimethylphenyl)-2-fluorobenzene-1,3-dicarbonitrile;ethane

5-(2,6-dimethylphenyl)-2-fluorobenzene-1,3-dicarbonitrile;ethane (PubChem CID 144713865) has the molecular formula C18H17FN2 and a molecular weight of 280.35 g/mol. Its IUPAC name is 5-(2,6-dimethylphenyl)-2-fluorobenzene-1,3-dicarbonitrile;ethane.

Molecular Properties

Compound Name5-(2,6-dimethylphenyl)-2-fluorobenzene-1,3-dicarbonitrile;ethane
PubChem CID144713865
Molecular FormulaC18H17FN2
Molecular Weight280.35 g/mol
Exact Mass280.14
IUPAC Name5-(2,6-dimethylphenyl)-2-fluorobenzene-1,3-dicarbonitrile;ethane
SMILESCC.Cc1cccc(C)c1-c1cc(C#N)c(F)c(C#N)c1
InChIInChI=1S/C16H11FN2.C2H6/c1-10-4-3-5-11(2)15(10)12-6-13(8-18)16(17)14(7-12)9-19;1-2/h3-7H,1-2H3;1-2H3
InChIKeyDUGPAOSCPXWIPE-UHFFFAOYSA-N
XLogP4.88
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethylphenyl)-2-fluorobenzene-1,3-dicarbonitrile;ethane?
The IUPAC name of 5-(2,6-dimethylphenyl)-2-fluorobenzene-1,3-dicarbonitrile;ethane (CID 144713865) is 5-(2,6-dimethylphenyl)-2-fluorobenzene-1,3-dicarbonitrile;ethane.
What is the SMILES notation for 5-(2,6-dimethylphenyl)-2-fluorobenzene-1,3-dicarbonitrile;ethane?
The canonical SMILES for 5-(2,6-dimethylphenyl)-2-fluorobenzene-1,3-dicarbonitrile;ethane is CC.Cc1cccc(C)c1-c1cc(C#N)c(F)c(C#N)c1.
What is the InChIKey of 5-(2,6-dimethylphenyl)-2-fluorobenzene-1,3-dicarbonitrile;ethane?
The InChIKey is DUGPAOSCPXWIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2.C2H6/c1-10-4-3-5-11(2)15(10)12-6-13(8-18)16(17)14(7-12)9-19;1-2/h3-7H,1-2H3;1-2H3.
What are the key properties of 5-(2,6-dimethylphenyl)-2-fluorobenzene-1,3-dicarbonitrile;ethane?
5-(2,6-dimethylphenyl)-2-fluorobenzene-1,3-dicarbonitrile;ethane has a molecular weight of 280.35 g/mol, XLogP of 4.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethylphenyl)-2-fluorobenzene-1,3-dicarbonitrile;ethane is sourced from PubChem (CID 144713865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).