5-(2,3-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentanenitrile

C15H20F2N2O — CID 63036442

IUPAC5-(2,3-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentanenitrile
SMILESCC(C)NC(C)(C#N)CCCOc1cccc(F)c1F
InChIInChI=1S/C15H20F2N2O/c1-11(2)19-15(3,10-18)8-5-9-20-13-7-4-6-12(16)14(13)17/h4,6-7,11,19H,5,8-9H2,1-3H3
InChIKeyJPZGYOBMGDXJIC-UHFFFAOYSA-N
MW282.33 g/mol
LogP3.40
Rot. Bonds7

About 5-(2,3-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentanenitrile

5-(2,3-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentanenitrile (PubChem CID 63036442) has the molecular formula C15H20F2N2O and a molecular weight of 282.33 g/mol. Its IUPAC name is 5-(2,3-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentanenitrile.

Molecular Properties

Compound Name5-(2,3-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentanenitrile
PubChem CID63036442
Molecular FormulaC15H20F2N2O
Molecular Weight282.33 g/mol
Exact Mass282.15
IUPAC Name5-(2,3-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentanenitrile
SMILESCC(C)NC(C)(C#N)CCCOc1cccc(F)c1F
InChIInChI=1S/C15H20F2N2O/c1-11(2)19-15(3,10-18)8-5-9-20-13-7-4-6-12(16)14(13)17/h4,6-7,11,19H,5,8-9H2,1-3H3
InChIKeyJPZGYOBMGDXJIC-UHFFFAOYSA-N
XLogP3.40
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-fluoro-3-methylphenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile
CID 107660383
6-(2,3-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)hexan-1-ol
CID 64809744
4-(5-fluoro-2-methylphenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile
CID 102983469
6-(3,5-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)hexanenitrile
CID 62786389
5-(2-fluoro-3-methylphenoxy)-2,2-dimethylpentanenitrile
CID 103988316
6-(2,6-difluorophenoxy)-2-(ethylamino)-2-methylhexanenitrile
CID 81268081
1-[7-(2,3-difluorophenoxy)heptoxy]-2,3-difluorobenzene
CID 71446254
2-(cyclopropylamino)-5-(2,3-difluorophenoxy)-2-methylpentan-1-ol
CID 64809326
5-(2,5-difluorophenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile
CID 106804787
5-(2,3-difluorophenoxy)pentan-2-ol
CID 63036089
6,6,6-trifluoro-2-methyl-2-(propan-2-ylamino)hexanenitrile
CID 116535437
1-dodecoxy-2,3-difluorobenzene
CID 15854521

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentanenitrile?
The IUPAC name of 5-(2,3-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentanenitrile (CID 63036442) is 5-(2,3-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentanenitrile.
What is the SMILES notation for 5-(2,3-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentanenitrile?
The canonical SMILES for 5-(2,3-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentanenitrile is CC(C)NC(C)(C#N)CCCOc1cccc(F)c1F.
What is the InChIKey of 5-(2,3-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentanenitrile?
The InChIKey is JPZGYOBMGDXJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O/c1-11(2)19-15(3,10-18)8-5-9-20-13-7-4-6-12(16)14(13)17/h4,6-7,11,19H,5,8-9H2,1-3H3.
What are the key properties of 5-(2,3-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentanenitrile?
5-(2,3-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentanenitrile has a molecular weight of 282.33 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentanenitrile is sourced from PubChem (CID 63036442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).