5-(2,5-difluorophenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile

C16H22F2N2O — CID 106804787

IUPAC5-(2,5-difluorophenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile
SMILESCCC(C#N)(CCCOc1cc(F)ccc1F)NC(C)C
InChIInChI=1S/C16H22F2N2O/c1-4-16(11-19,20-12(2)3)8-5-9-21-15-10-13(17)6-7-14(15)18/h6-7,10,12,20H,4-5,8-9H2,1-3H3
InChIKeyCFTDJFOMDLHCGM-UHFFFAOYSA-N
MW296.36 g/mol
LogP3.79
Rot. Bonds8

About 5-(2,5-difluorophenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile

5-(2,5-difluorophenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile (PubChem CID 106804787) has the molecular formula C16H22F2N2O and a molecular weight of 296.36 g/mol. Its IUPAC name is 5-(2,5-difluorophenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile.

Molecular Properties

Compound Name5-(2,5-difluorophenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile
PubChem CID106804787
Molecular FormulaC16H22F2N2O
Molecular Weight296.36 g/mol
Exact Mass296.17
IUPAC Name5-(2,5-difluorophenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile
SMILESCCC(C#N)(CCCOc1cc(F)ccc1F)NC(C)C
InChIInChI=1S/C16H22F2N2O/c1-4-16(11-19,20-12(2)3)8-5-9-21-15-10-13(17)6-7-14(15)18/h6-7,10,12,20H,4-5,8-9H2,1-3H3
InChIKeyCFTDJFOMDLHCGM-UHFFFAOYSA-N
XLogP3.79
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.79
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

2-ethyl-5-phenoxy-2-(propan-2-ylamino)pentanenitrile
CID 106804585
5-(2,5-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentan-1-ol
CID 64810971
5-(2,6-dimethylphenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile
CID 106804494
6-(2,5-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)hexan-1-ol
CID 64810357
2-ethyl-5-(3-methylphenoxy)-2-(propan-2-ylamino)pentanenitrile
CID 106804568
2-ethyl-2-(propan-2-ylamino)-5-(4,4,4-trifluorobutoxy)pentanenitrile
CID 106804907
4-(5-fluoro-2-methylphenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile
CID 102983469
5-(2,5-difluorophenoxy)-N-ethylpentan-2-amine
CID 55169271
5-(2,4-difluorophenyl)sulfanyl-2-ethyl-2-(methylamino)pentanenitrile
CID 106805046
5-(2,3-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentanenitrile
CID 63036442
1,4-difluoro-2-hexoxybenzene
CID 23437312
3-(2,5-difluorophenoxy)propanenitrile
CID 63269641

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-difluorophenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile?
The IUPAC name of 5-(2,5-difluorophenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile (CID 106804787) is 5-(2,5-difluorophenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile.
What is the SMILES notation for 5-(2,5-difluorophenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile?
The canonical SMILES for 5-(2,5-difluorophenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile is CCC(C#N)(CCCOc1cc(F)ccc1F)NC(C)C.
What is the InChIKey of 5-(2,5-difluorophenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile?
The InChIKey is CFTDJFOMDLHCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O/c1-4-16(11-19,20-12(2)3)8-5-9-21-15-10-13(17)6-7-14(15)18/h6-7,10,12,20H,4-5,8-9H2,1-3H3.
What are the key properties of 5-(2,5-difluorophenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile?
5-(2,5-difluorophenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile has a molecular weight of 296.36 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-difluorophenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile is sourced from PubChem (CID 106804787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).