2,6-dimethyl-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]pyridine-3-carbonitrile

C18H18F3N3O — CID 133396583

IUPAC2,6-dimethyl-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]pyridine-3-carbonitrile
SMILESCc1cc(NCc2ccc(COCC(F)(F)F)cc2)c(C#N)c(C)n1
InChIInChI=1S/C18H18F3N3O/c1-12-7-17(16(8-22)13(2)24-12)23-9-14-3-5-15(6-4-14)10-25-11-18(19,20)21/h3-7H,9-11H2,1-2H3,(H,23,24)
InChIKeyJUGHGEXFFHIWND-UHFFFAOYSA-N
MW349.36 g/mol
LogP4.26
Rot. Bonds6

About 2,6-dimethyl-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]pyridine-3-carbonitrile

2,6-dimethyl-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]pyridine-3-carbonitrile (PubChem CID 133396583) has the molecular formula C18H18F3N3O and a molecular weight of 349.36 g/mol. Its IUPAC name is 2,6-dimethyl-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2,6-dimethyl-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]pyridine-3-carbonitrile
PubChem CID133396583
Molecular FormulaC18H18F3N3O
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name2,6-dimethyl-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]pyridine-3-carbonitrile
SMILESCc1cc(NCc2ccc(COCC(F)(F)F)cc2)c(C#N)c(C)n1
InChIInChI=1S/C18H18F3N3O/c1-12-7-17(16(8-22)13(2)24-12)23-9-14-3-5-15(6-4-14)10-25-11-18(19,20)21/h3-7H,9-11H2,1-2H3,(H,23,24)
InChIKeyJUGHGEXFFHIWND-UHFFFAOYSA-N
XLogP4.26
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]pyridine-3-carbonitrile?
The IUPAC name of 2,6-dimethyl-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]pyridine-3-carbonitrile (CID 133396583) is 2,6-dimethyl-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 2,6-dimethyl-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]pyridine-3-carbonitrile?
The canonical SMILES for 2,6-dimethyl-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]pyridine-3-carbonitrile is Cc1cc(NCc2ccc(COCC(F)(F)F)cc2)c(C#N)c(C)n1.
What is the InChIKey of 2,6-dimethyl-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]pyridine-3-carbonitrile?
The InChIKey is JUGHGEXFFHIWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O/c1-12-7-17(16(8-22)13(2)24-12)23-9-14-3-5-15(6-4-14)10-25-11-18(19,20)21/h3-7H,9-11H2,1-2H3,(H,23,24).
What are the key properties of 2,6-dimethyl-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]pyridine-3-carbonitrile?
2,6-dimethyl-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]pyridine-3-carbonitrile has a molecular weight of 349.36 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 133396583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).