2-amino-5-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpentanenitrile

C13H16FN3O3 — CID 114417780

IUPAC2-amino-5-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpentanenitrile
SMILESCc1cc(OCCCC(C)(N)C#N)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16FN3O3/c1-9-6-12(10(14)7-11(9)17(18)19)20-5-3-4-13(2,16)8-15/h6-7H,3-5,16H2,1-2H3
InChIKeyVAXDBGATDIJBEW-UHFFFAOYSA-N
MW281.29 g/mol
LogP2.44
Rot. Bonds6

About 2-amino-5-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpentanenitrile

2-amino-5-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpentanenitrile (PubChem CID 114417780) has the molecular formula C13H16FN3O3 and a molecular weight of 281.29 g/mol. Its IUPAC name is 2-amino-5-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpentanenitrile.

Molecular Properties

Compound Name2-amino-5-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpentanenitrile
PubChem CID114417780
Molecular FormulaC13H16FN3O3
Molecular Weight281.29 g/mol
Exact Mass281.12
IUPAC Name2-amino-5-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpentanenitrile
SMILESCc1cc(OCCCC(C)(N)C#N)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H16FN3O3/c1-9-6-12(10(14)7-11(9)17(18)19)20-5-3-4-13(2,16)8-15/h6-7H,3-5,16H2,1-2H3
InChIKeyVAXDBGATDIJBEW-UHFFFAOYSA-N
XLogP2.44
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 52.44
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

5-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpentanenitrile
CID 114416696
2-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropanenitrile
CID 114417788
2-amino-6-(4-bromo-5-fluoro-2-nitrophenoxy)-2-methylhexanenitrile
CID 103484010
2-amino-6-(2,4-dimethyl-6-nitrophenoxy)-2-methylhexanenitrile
CID 62097689
2-amino-2-methyl-4-(4-methyl-3-nitrophenoxy)butanenitrile
CID 114252585
3,3,3-trifluoro-2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]propanenitrile
CID 103368453
2-amino-2-methyl-4-(2-methyl-4-nitrophenoxy)butanenitrile
CID 113369585
2-[2-(2-fluoro-5-methyl-4-nitrophenoxy)ethoxy]ethanethiol
CID 114418329
2-(2-fluoro-5-methyl-4-nitrophenoxy)acetic acid
CID 114416258
1-fluoro-4-methyl-5-nitro-2-(trifluoromethoxy)benzene
CID 134628194
4-(2-fluoro-4-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65256974
1-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)propan-2-ol
CID 114416438

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpentanenitrile?
The IUPAC name of 2-amino-5-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpentanenitrile (CID 114417780) is 2-amino-5-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpentanenitrile.
What is the SMILES notation for 2-amino-5-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpentanenitrile?
The canonical SMILES for 2-amino-5-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpentanenitrile is Cc1cc(OCCCC(C)(N)C#N)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-amino-5-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpentanenitrile?
The InChIKey is VAXDBGATDIJBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O3/c1-9-6-12(10(14)7-11(9)17(18)19)20-5-3-4-13(2,16)8-15/h6-7H,3-5,16H2,1-2H3.
What are the key properties of 2-amino-5-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpentanenitrile?
2-amino-5-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpentanenitrile has a molecular weight of 281.29 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpentanenitrile is sourced from PubChem (CID 114417780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).