3-(3,5-difluorophenoxy)-2-(methylamino)-2-phenylpropanenitrile

C16H14F2N2O — CID 62783961

IUPAC3-(3,5-difluorophenoxy)-2-(methylamino)-2-phenylpropanenitrile
SMILESCNC(C#N)(COc1cc(F)cc(F)c1)c1ccccc1
InChIInChI=1S/C16H14F2N2O/c1-20-16(10-19,12-5-3-2-4-6-12)11-21-15-8-13(17)7-14(18)9-15/h2-9,20H,11H2,1H3
InChIKeyBKEDVLZOCCNCQK-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.98
Rot. Bonds5

About 3-(3,5-difluorophenoxy)-2-(methylamino)-2-phenylpropanenitrile

3-(3,5-difluorophenoxy)-2-(methylamino)-2-phenylpropanenitrile (PubChem CID 62783961) has the molecular formula C16H14F2N2O and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-(3,5-difluorophenoxy)-2-(methylamino)-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(3,5-difluorophenoxy)-2-(methylamino)-2-phenylpropanenitrile
PubChem CID62783961
Molecular FormulaC16H14F2N2O
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name3-(3,5-difluorophenoxy)-2-(methylamino)-2-phenylpropanenitrile
SMILESCNC(C#N)(COc1cc(F)cc(F)c1)c1ccccc1
InChIInChI=1S/C16H14F2N2O/c1-20-16(10-19,12-5-3-2-4-6-12)11-21-15-8-13(17)7-14(18)9-15/h2-9,20H,11H2,1H3
InChIKeyBKEDVLZOCCNCQK-UHFFFAOYSA-N
XLogP2.98
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenoxy)-2-(methylamino)-2-phenylpropanenitrile?
The IUPAC name of 3-(3,5-difluorophenoxy)-2-(methylamino)-2-phenylpropanenitrile (CID 62783961) is 3-(3,5-difluorophenoxy)-2-(methylamino)-2-phenylpropanenitrile.
What is the SMILES notation for 3-(3,5-difluorophenoxy)-2-(methylamino)-2-phenylpropanenitrile?
The canonical SMILES for 3-(3,5-difluorophenoxy)-2-(methylamino)-2-phenylpropanenitrile is CNC(C#N)(COc1cc(F)cc(F)c1)c1ccccc1.
What is the InChIKey of 3-(3,5-difluorophenoxy)-2-(methylamino)-2-phenylpropanenitrile?
The InChIKey is BKEDVLZOCCNCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O/c1-20-16(10-19,12-5-3-2-4-6-12)11-21-15-8-13(17)7-14(18)9-15/h2-9,20H,11H2,1H3.
What are the key properties of 3-(3,5-difluorophenoxy)-2-(methylamino)-2-phenylpropanenitrile?
3-(3,5-difluorophenoxy)-2-(methylamino)-2-phenylpropanenitrile has a molecular weight of 288.30 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenoxy)-2-(methylamino)-2-phenylpropanenitrile is sourced from PubChem (CID 62783961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).