5-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpentanenitrile

C14H17FN2O3 — CID 114416696

IUPAC5-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpentanenitrile
SMILESCc1cc(OCCCC(C)(C)C#N)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17FN2O3/c1-10-7-13(11(15)8-12(10)17(18)19)20-6-4-5-14(2,3)9-16/h7-8H,4-6H2,1-3H3
InChIKeyRRALGONBFORTGD-UHFFFAOYSA-N
MW280.30 g/mol
LogP3.75
Rot. Bonds6

About 5-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpentanenitrile

5-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpentanenitrile (PubChem CID 114416696) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 5-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpentanenitrile
PubChem CID114416696
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name5-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpentanenitrile
SMILESCc1cc(OCCCC(C)(C)C#N)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17FN2O3/c1-10-7-13(11(15)8-12(10)17(18)19)20-6-4-5-14(2,3)9-16/h7-8H,4-6H2,1-3H3
InChIKeyRRALGONBFORTGD-UHFFFAOYSA-N
XLogP3.75
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-amino-5-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpentanenitrile
CID 114417780
2-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropanenitrile
CID 114417788
4-(2-fluoro-4-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65256974
2,2-dimethyl-5-(2-methyl-3-nitrophenoxy)pentanenitrile
CID 65257329
2,2-dimethyl-4-(4-methyl-2-nitrophenoxy)butanenitrile
CID 65257079
2,2-dimethyl-6-(2-methyl-5-nitrophenoxy)hexanenitrile
CID 106710462
6-(4-chloro-2-nitrophenoxy)-2,2-dimethylhexanenitrile
CID 106710394
3,3,3-trifluoro-2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]propanenitrile
CID 103368453
5-[5-(chloromethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile
CID 65255941
5-[4-(hydroxymethyl)-2-nitrophenoxy]-2,2-dimethylpentanenitrile
CID 65256243
2-[2-(2-fluoro-5-methyl-4-nitrophenoxy)ethoxy]ethanethiol
CID 114418329
2,2-dimethyl-4-(2-nitrophenoxy)butanenitrile
CID 65256818

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpentanenitrile?
The IUPAC name of 5-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpentanenitrile (CID 114416696) is 5-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpentanenitrile is Cc1cc(OCCCC(C)(C)C#N)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 5-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpentanenitrile?
The InChIKey is RRALGONBFORTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-10-7-13(11(15)8-12(10)17(18)19)20-6-4-5-14(2,3)9-16/h7-8H,4-6H2,1-3H3.
What are the key properties of 5-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpentanenitrile?
5-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpentanenitrile has a molecular weight of 280.30 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpentanenitrile is sourced from PubChem (CID 114416696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).