3,3,3-trifluoro-2-[(4-methoxy-2-nitrophenoxy)methyl]propanenitrile

C11H9F3N2O4 — CID 103368358

IUPAC3,3,3-trifluoro-2-[(4-methoxy-2-nitrophenoxy)methyl]propanenitrile
SMILESCOc1ccc(OCC(C#N)C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9F3N2O4/c1-19-8-2-3-10(9(4-8)16(17)18)20-6-7(5-15)11(12,13)14/h2-4,7H,6H2,1H3
InChIKeyXRBHYKRTTXSCFN-UHFFFAOYSA-N
MW290.20 g/mol
LogP2.68
Rot. Bonds5

About 3,3,3-trifluoro-2-[(4-methoxy-2-nitrophenoxy)methyl]propanenitrile

3,3,3-trifluoro-2-[(4-methoxy-2-nitrophenoxy)methyl]propanenitrile (PubChem CID 103368358) has the molecular formula C11H9F3N2O4 and a molecular weight of 290.20 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-methoxy-2-nitrophenoxy)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-methoxy-2-nitrophenoxy)methyl]propanenitrile
PubChem CID103368358
Molecular FormulaC11H9F3N2O4
Molecular Weight290.20 g/mol
Exact Mass290.05
IUPAC Name3,3,3-trifluoro-2-[(4-methoxy-2-nitrophenoxy)methyl]propanenitrile
SMILESCOc1ccc(OCC(C#N)C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9F3N2O4/c1-19-8-2-3-10(9(4-8)16(17)18)20-6-7(5-15)11(12,13)14/h2-4,7H,6H2,1H3
InChIKeyXRBHYKRTTXSCFN-UHFFFAOYSA-N
XLogP2.68
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.20
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3,3,3-trifluoro-2-[(4-methyl-2-nitrophenoxy)methyl]propanenitrile
CID 103368368
3,3,3-trifluoro-2-[(4-fluoro-2-nitrophenoxy)methyl]propanenitrile
CID 103368387
3,3,3-trifluoro-2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]propanenitrile
CID 103368453
(2S)-2-(4-methoxy-2-nitrophenoxy)propanenitrile
CID 7681030
2-(4-methoxy-2-nitrophenoxy)-1-phenylethanamine
CID 63773458
1-(2-fluorophenyl)-2-(4-methoxy-2-nitrophenoxy)ethanol
CID 110885135
2-[1-[(4-methoxy-2-nitrophenoxy)methyl]cyclopropyl]acetonitrile
CID 65494076
2-ethanimidoyl-4-(4-methoxy-2-nitrophenoxy)-3-oxobutanenitrile
CID 7983389
2-(4-methoxy-2-nitrophenyl)acetonitrile
CID 11183126
4-methoxy-1-[2-(4-methylphenoxy)ethoxy]-2-nitrobenzene
CID 55327751
3-(4-methoxy-2-nitrophenoxy)-N-methylpropan-1-amine
CID 29015972
1-(4-methoxy-2-nitrophenoxy)-2-methylbutan-2-amine
CID 64574065

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(4-methoxy-2-nitrophenoxy)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(4-methoxy-2-nitrophenoxy)methyl]propanenitrile (CID 103368358) is 3,3,3-trifluoro-2-[(4-methoxy-2-nitrophenoxy)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-methoxy-2-nitrophenoxy)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-methoxy-2-nitrophenoxy)methyl]propanenitrile is COc1ccc(OCC(C#N)C(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-methoxy-2-nitrophenoxy)methyl]propanenitrile?
The InChIKey is XRBHYKRTTXSCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O4/c1-19-8-2-3-10(9(4-8)16(17)18)20-6-7(5-15)11(12,13)14/h2-4,7H,6H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[(4-methoxy-2-nitrophenoxy)methyl]propanenitrile?
3,3,3-trifluoro-2-[(4-methoxy-2-nitrophenoxy)methyl]propanenitrile has a molecular weight of 290.20 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(4-methoxy-2-nitrophenoxy)methyl]propanenitrile is sourced from PubChem (CID 103368358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).