4-(2-fluoro-4-nitrophenoxy)-2,2-dimethylbutanenitrile

C12H13FN2O3 — CID 65256974

IUPAC4-(2-fluoro-4-nitrophenoxy)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCOc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C12H13FN2O3/c1-12(2,8-14)5-6-18-11-4-3-9(15(16)17)7-10(11)13/h3-4,7H,5-6H2,1-2H3
InChIKeyKLGFFEZDKIVUGZ-UHFFFAOYSA-N
MW252.25 g/mol
LogP3.05
Rot. Bonds5

About 4-(2-fluoro-4-nitrophenoxy)-2,2-dimethylbutanenitrile

4-(2-fluoro-4-nitrophenoxy)-2,2-dimethylbutanenitrile (PubChem CID 65256974) has the molecular formula C12H13FN2O3 and a molecular weight of 252.25 g/mol. Its IUPAC name is 4-(2-fluoro-4-nitrophenoxy)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(2-fluoro-4-nitrophenoxy)-2,2-dimethylbutanenitrile
PubChem CID65256974
Molecular FormulaC12H13FN2O3
Molecular Weight252.25 g/mol
Exact Mass252.09
IUPAC Name4-(2-fluoro-4-nitrophenoxy)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCOc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C12H13FN2O3/c1-12(2,8-14)5-6-18-11-4-3-9(15(16)17)7-10(11)13/h3-4,7H,5-6H2,1-2H3
InChIKeyKLGFFEZDKIVUGZ-UHFFFAOYSA-N
XLogP3.05
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-formyl-4-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65252971
1-butoxy-2-fluoro-4-nitrobenzene
CID 69029927
4-(3-cyano-3-methylbutoxy)-3-fluorobenzoic acid
CID 107690116
2,2-dimethyl-4-(4-methyl-2-nitrophenoxy)butanenitrile
CID 65257079
2,2-dimethyl-6-(2-methyl-5-nitrophenoxy)hexanenitrile
CID 106710462
5-[2-(hydroxymethyl)-4-nitrophenoxy]-2,2-dimethylpentanenitrile
CID 65255458
5-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpentanenitrile
CID 114416696
2-(2-fluoro-4-nitrophenoxy)acetonitrile
CID 60772665
4-(4-ethyl-2-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65256820
2,2-dimethyl-4-(2-nitrophenoxy)butanenitrile
CID 65256818
4-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-2,2-dimethylbutanenitrile
CID 107688351
3-[2-(2-fluoro-4-nitrophenoxy)ethyl]azetidine
CID 107391619

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-nitrophenoxy)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(2-fluoro-4-nitrophenoxy)-2,2-dimethylbutanenitrile (CID 65256974) is 4-(2-fluoro-4-nitrophenoxy)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(2-fluoro-4-nitrophenoxy)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(2-fluoro-4-nitrophenoxy)-2,2-dimethylbutanenitrile is CC(C)(C#N)CCOc1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 4-(2-fluoro-4-nitrophenoxy)-2,2-dimethylbutanenitrile?
The InChIKey is KLGFFEZDKIVUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3/c1-12(2,8-14)5-6-18-11-4-3-9(15(16)17)7-10(11)13/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 4-(2-fluoro-4-nitrophenoxy)-2,2-dimethylbutanenitrile?
4-(2-fluoro-4-nitrophenoxy)-2,2-dimethylbutanenitrile has a molecular weight of 252.25 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-nitrophenoxy)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65256974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).