4-(3,5-difluorophenoxy)-2-methyl-2-(methylamino)pentanenitrile

C13H16F2N2O — CID 64728208

IUPAC4-(3,5-difluorophenoxy)-2-methyl-2-(methylamino)pentanenitrile
SMILESCNC(C)(C#N)CC(C)Oc1cc(F)cc(F)c1
InChIInChI=1S/C13H16F2N2O/c1-9(7-13(2,8-16)17-3)18-12-5-10(14)4-11(15)6-12/h4-6,9,17H,7H2,1-3H3
InChIKeyXJVYUIYBXAKIFW-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.62
Rot. Bonds5

About 4-(3,5-difluorophenoxy)-2-methyl-2-(methylamino)pentanenitrile

4-(3,5-difluorophenoxy)-2-methyl-2-(methylamino)pentanenitrile (PubChem CID 64728208) has the molecular formula C13H16F2N2O and a molecular weight of 254.28 g/mol. Its IUPAC name is 4-(3,5-difluorophenoxy)-2-methyl-2-(methylamino)pentanenitrile.

Molecular Properties

Compound Name4-(3,5-difluorophenoxy)-2-methyl-2-(methylamino)pentanenitrile
PubChem CID64728208
Molecular FormulaC13H16F2N2O
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name4-(3,5-difluorophenoxy)-2-methyl-2-(methylamino)pentanenitrile
SMILESCNC(C)(C#N)CC(C)Oc1cc(F)cc(F)c1
InChIInChI=1S/C13H16F2N2O/c1-9(7-13(2,8-16)17-3)18-12-5-10(14)4-11(15)6-12/h4-6,9,17H,7H2,1-3H3
InChIKeyXJVYUIYBXAKIFW-UHFFFAOYSA-N
XLogP2.62
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenoxy)-2-methyl-2-(methylamino)pentanenitrile?
The IUPAC name of 4-(3,5-difluorophenoxy)-2-methyl-2-(methylamino)pentanenitrile (CID 64728208) is 4-(3,5-difluorophenoxy)-2-methyl-2-(methylamino)pentanenitrile.
What is the SMILES notation for 4-(3,5-difluorophenoxy)-2-methyl-2-(methylamino)pentanenitrile?
The canonical SMILES for 4-(3,5-difluorophenoxy)-2-methyl-2-(methylamino)pentanenitrile is CNC(C)(C#N)CC(C)Oc1cc(F)cc(F)c1.
What is the InChIKey of 4-(3,5-difluorophenoxy)-2-methyl-2-(methylamino)pentanenitrile?
The InChIKey is XJVYUIYBXAKIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O/c1-9(7-13(2,8-16)17-3)18-12-5-10(14)4-11(15)6-12/h4-6,9,17H,7H2,1-3H3.
What are the key properties of 4-(3,5-difluorophenoxy)-2-methyl-2-(methylamino)pentanenitrile?
4-(3,5-difluorophenoxy)-2-methyl-2-(methylamino)pentanenitrile has a molecular weight of 254.28 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenoxy)-2-methyl-2-(methylamino)pentanenitrile is sourced from PubChem (CID 64728208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).