5-(4-fluoro-2-nitrophenoxy)-2-methyl-2-(methylamino)pentanenitrile

C13H16FN3O3 — CID 62368041

IUPAC5-(4-fluoro-2-nitrophenoxy)-2-methyl-2-(methylamino)pentanenitrile
SMILESCNC(C)(C#N)CCCOc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16FN3O3/c1-13(9-15,16-2)6-3-7-20-12-5-4-10(14)8-11(12)17(18)19/h4-5,8,16H,3,6-7H2,1-2H3
InChIKeyLILWYASMHKOIIQ-UHFFFAOYSA-N
MW281.29 g/mol
LogP2.39
Rot. Bonds7

About 5-(4-fluoro-2-nitrophenoxy)-2-methyl-2-(methylamino)pentanenitrile

5-(4-fluoro-2-nitrophenoxy)-2-methyl-2-(methylamino)pentanenitrile (PubChem CID 62368041) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is 5-(4-fluoro-2-nitrophenoxy)-2-methyl-2-(methylamino)pentanenitrile.

Molecular Properties

Compound Name5-(4-fluoro-2-nitrophenoxy)-2-methyl-2-(methylamino)pentanenitrile
PubChem CID62368041
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC Name5-(4-fluoro-2-nitrophenoxy)-2-methyl-2-(methylamino)pentanenitrile
SMILESCNC(C)(C#N)CCCOc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16FN3O3/c1-13(9-15,16-2)6-3-7-20-12-5-4-10(14)8-11(12)17(18)19/h4-5,8,16H,3,6-7H2,1-2H3
InChIKeyLILWYASMHKOIIQ-UHFFFAOYSA-N
XLogP2.39
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-fluoro-2-nitrophenoxy)propyl]-2-methylpropan-2-amine
CID 62369349
2-ethyl-2-(methylamino)-5-(4-methyl-2-nitrophenoxy)pentanenitrile
CID 106804713
1-(3-bromopropoxy)-4-fluoro-2-nitrobenzene
CID 62368338
5-(4-fluoro-2-nitrophenoxy)pentan-2-one
CID 62369027
5-[4-(hydroxymethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile
CID 65256243
2,2-dimethyl-4-(4-methyl-2-nitrophenoxy)butanenitrile
CID 65257079
6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanenitrile
CID 106710394
3,3,3-trifluoro-2-[(4-fluoro-2-nitrophenoxy)methyl]propanenitrile
CID 103368387
5-(3-fluoro-4-methylphenoxy)-2-methyl-2-(methylamino)pentanenitrile
CID 107170307
4-(4-ethyl-2-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65256820
hydrazinyl 3-(4-fluoro-2-nitrophenoxy)propanoate
CID 66339484
5-(4-fluoro-2-nitrophenoxy)pentanehydrazide
CID 63568590

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-2-nitrophenoxy)-2-methyl-2-(methylamino)pentanenitrile?
The IUPAC name of 5-(4-fluoro-2-nitrophenoxy)-2-methyl-2-(methylamino)pentanenitrile (CID 62368041) is 5-(4-fluoro-2-nitrophenoxy)-2-methyl-2-(methylamino)pentanenitrile.
What is the SMILES notation for 5-(4-fluoro-2-nitrophenoxy)-2-methyl-2-(methylamino)pentanenitrile?
The canonical SMILES for 5-(4-fluoro-2-nitrophenoxy)-2-methyl-2-(methylamino)pentanenitrile is CNC(C)(C#N)CCCOc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 5-(4-fluoro-2-nitrophenoxy)-2-methyl-2-(methylamino)pentanenitrile?
The InChIKey is LILWYASMHKOIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3/c1-13(9-15,16-2)6-3-7-20-12-5-4-10(14)8-11(12)17(18)19/h4-5,8,16H,3,6-7H2,1-2H3.
What are the key properties of 5-(4-fluoro-2-nitrophenoxy)-2-methyl-2-(methylamino)pentanenitrile?
5-(4-fluoro-2-nitrophenoxy)-2-methyl-2-(methylamino)pentanenitrile has a molecular weight of 281.29 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-2-nitrophenoxy)-2-methyl-2-(methylamino)pentanenitrile is sourced from PubChem (CID 62368041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).