4-(2,5-dimethyl-4-nitrophenoxy)-3-fluorobenzonitrile

C15H11FN2O3 — CID 63180886

IUPAC4-(2,5-dimethyl-4-nitrophenoxy)-3-fluorobenzonitrile
SMILESCc1cc([N+](=O)[O-])c(C)cc1Oc1ccc(C#N)cc1F
InChIInChI=1S/C15H11FN2O3/c1-9-6-15(10(2)5-13(9)18(19)20)21-14-4-3-11(8-17)7-12(14)16/h3-7H,1-2H3
InChIKeyADDIUENTDCDGMO-UHFFFAOYSA-N
MW286.26 g/mol
LogP4.01
Rot. Bonds3

About 4-(2,5-dimethyl-4-nitrophenoxy)-3-fluorobenzonitrile

4-(2,5-dimethyl-4-nitrophenoxy)-3-fluorobenzonitrile (PubChem CID 63180886) has the molecular formula C15H11FN2O3 and a molecular weight of 286.26 g/mol. Its IUPAC name is 4-(2,5-dimethyl-4-nitrophenoxy)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(2,5-dimethyl-4-nitrophenoxy)-3-fluorobenzonitrile
PubChem CID63180886
Molecular FormulaC15H11FN2O3
Molecular Weight286.26 g/mol
Exact Mass286.08
IUPAC Name4-(2,5-dimethyl-4-nitrophenoxy)-3-fluorobenzonitrile
SMILESCc1cc([N+](=O)[O-])c(C)cc1Oc1ccc(C#N)cc1F
InChIInChI=1S/C15H11FN2O3/c1-9-6-15(10(2)5-13(9)18(19)20)21-14-4-3-11(8-17)7-12(14)16/h3-7H,1-2H3
InChIKeyADDIUENTDCDGMO-UHFFFAOYSA-N
XLogP4.01
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 54.01
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-fluoro-4-nitrophenoxy)-3-methylbenzonitrile
CID 51892162
4-(4-chloro-2-nitrophenoxy)-3-fluorobenzonitrile
CID 43657467
2-(2,5-dimethyl-4-nitrophenoxy)-6-fluorobenzonitrile
CID 78916032
3-fluoro-4-(4-formyl-2-nitrophenoxy)benzonitrile
CID 107665695
1-[4-(bromomethyl)-2-fluorophenoxy]-2,5-dimethyl-4-nitrobenzene
CID 107088452
2-(2-fluoro-5-methyl-4-nitrophenoxy)-5-methylbenzonitrile
CID 107928265
4-(2-cyano-4-nitrophenoxy)-3-fluorobenzonitrile
CID 103792103
4-(4-cyano-2-fluorophenoxy)-N-methyl-3-nitrobenzamide
CID 133376887
4-(2-amino-4-nitrophenoxy)-3-fluorobenzonitrile
CID 107670147
4-(2-chloro-5-nitrophenoxy)-3-fluorobenzonitrile
CID 63992371
3-(2-fluoro-5-methyl-4-nitrophenoxy)pyridine-4-carbonitrile
CID 114416641
2-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)benzonitrile
CID 114416625

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethyl-4-nitrophenoxy)-3-fluorobenzonitrile?
The IUPAC name of 4-(2,5-dimethyl-4-nitrophenoxy)-3-fluorobenzonitrile (CID 63180886) is 4-(2,5-dimethyl-4-nitrophenoxy)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(2,5-dimethyl-4-nitrophenoxy)-3-fluorobenzonitrile?
The canonical SMILES for 4-(2,5-dimethyl-4-nitrophenoxy)-3-fluorobenzonitrile is Cc1cc([N+](=O)[O-])c(C)cc1Oc1ccc(C#N)cc1F.
What is the InChIKey of 4-(2,5-dimethyl-4-nitrophenoxy)-3-fluorobenzonitrile?
The InChIKey is ADDIUENTDCDGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O3/c1-9-6-15(10(2)5-13(9)18(19)20)21-14-4-3-11(8-17)7-12(14)16/h3-7H,1-2H3.
What are the key properties of 4-(2,5-dimethyl-4-nitrophenoxy)-3-fluorobenzonitrile?
4-(2,5-dimethyl-4-nitrophenoxy)-3-fluorobenzonitrile has a molecular weight of 286.26 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethyl-4-nitrophenoxy)-3-fluorobenzonitrile is sourced from PubChem (CID 63180886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).