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

C11H9F3N2O3 — CID 103368368

IUPAC3,3,3-trifluoro-2-[(4-methyl-2-nitrophenoxy)methyl]propanenitrile
SMILESCc1ccc(OCC(C#N)C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9F3N2O3/c1-7-2-3-10(9(4-7)16(17)18)19-6-8(5-15)11(12,13)14/h2-4,8H,6H2,1H3
InChIKeyWWBBARJJGBSACS-UHFFFAOYSA-N
MW274.20 g/mol
LogP2.98
Rot. Bonds4

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

3,3,3-trifluoro-2-[(4-methyl-2-nitrophenoxy)methyl]propanenitrile (PubChem CID 103368368) has the molecular formula C11H9F3N2O3 and a molecular weight of 274.20 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-methyl-2-nitrophenoxy)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-methyl-2-nitrophenoxy)methyl]propanenitrile
PubChem CID103368368
Molecular FormulaC11H9F3N2O3
Molecular Weight274.20 g/mol
Exact Mass274.06
IUPAC Name3,3,3-trifluoro-2-[(4-methyl-2-nitrophenoxy)methyl]propanenitrile
SMILESCc1ccc(OCC(C#N)C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H9F3N2O3/c1-7-2-3-10(9(4-7)16(17)18)19-6-8(5-15)11(12,13)14/h2-4,8H,6H2,1H3
InChIKeyWWBBARJJGBSACS-UHFFFAOYSA-N
XLogP2.98
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 52.98
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

3,3,3-trifluoro-2-[(4-fluoro-2-nitrophenoxy)methyl]propanenitrile
CID 103368387
3,3,3-trifluoro-2-[(4-methoxy-2-nitrophenoxy)methyl]propanenitrile
CID 103368358
3,3,3-trifluoro-2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]propanenitrile
CID 103368453
2-methyl-3-(4-methyl-2-nitrophenoxy)propan-1-ol
CID 115870896
2,2-dimethyl-4-(4-methyl-2-nitrophenoxy)butanenitrile
CID 65257079
1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-methyl-2-nitrobenzene
CID 65016473
2-(ethylamino)-4-(4-methyl-2-nitrophenoxy)butanenitrile
CID 63054207
trimethyl-[(4-methyl-2-nitrophenoxy)methyl]silane
CID 56529290
1-(2-ethylhexoxy)-4-methyl-2-nitrobenzene
CID 90285716
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
3-[(4-methyl-2-nitrophenoxy)methyl]pentan-3-amine
CID 64571696
2-ethyl-2-(methylamino)-5-(4-methyl-2-nitrophenoxy)pentanenitrile
CID 106804713

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(4-methyl-2-nitrophenoxy)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(4-methyl-2-nitrophenoxy)methyl]propanenitrile (CID 103368368) is 3,3,3-trifluoro-2-[(4-methyl-2-nitrophenoxy)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-methyl-2-nitrophenoxy)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-methyl-2-nitrophenoxy)methyl]propanenitrile is Cc1ccc(OCC(C#N)C(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-methyl-2-nitrophenoxy)methyl]propanenitrile?
The InChIKey is WWBBARJJGBSACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O3/c1-7-2-3-10(9(4-7)16(17)18)19-6-8(5-15)11(12,13)14/h2-4,8H,6H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[(4-methyl-2-nitrophenoxy)methyl]propanenitrile?
3,3,3-trifluoro-2-[(4-methyl-2-nitrophenoxy)methyl]propanenitrile has a molecular weight of 274.20 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(4-methyl-2-nitrophenoxy)methyl]propanenitrile is sourced from PubChem (CID 103368368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).