3,3,3-trifluoro-2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]propanenitrile

C11H8F4N2O3 — CID 103368453

IUPAC3,3,3-trifluoro-2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]propanenitrile
SMILESCc1cc(OCC(C#N)C(F)(F)F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8F4N2O3/c1-6-2-10(8(12)3-9(6)17(18)19)20-5-7(4-16)11(13,14)15/h2-3,7H,5H2,1H3
InChIKeySORWRWSDCZDUSX-UHFFFAOYSA-N
MW292.19 g/mol
LogP3.12
Rot. Bonds4

About 3,3,3-trifluoro-2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]propanenitrile

3,3,3-trifluoro-2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]propanenitrile (PubChem CID 103368453) has the molecular formula C11H8F4N2O3 and a molecular weight of 292.19 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]propanenitrile
PubChem CID103368453
Molecular FormulaC11H8F4N2O3
Molecular Weight292.19 g/mol
Exact Mass292.05
IUPAC Name3,3,3-trifluoro-2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]propanenitrile
SMILESCc1cc(OCC(C#N)C(F)(F)F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8F4N2O3/c1-6-2-10(8(12)3-9(6)17(18)19)20-5-7(4-16)11(13,14)15/h2-3,7H,5H2,1H3
InChIKeySORWRWSDCZDUSX-UHFFFAOYSA-N
XLogP3.12
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.19
LogP ≤ 53.12
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-methyl-2-nitrophenoxy)methyl]propanenitrile
CID 103368368
3,3,3-trifluoro-2-[(4-fluoro-2-nitrophenoxy)methyl]propanenitrile
CID 103368387
1-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)propan-2-ol
CID 114416438
3,3,3-trifluoro-2-[(4-methoxy-2-nitrophenoxy)methyl]propanenitrile
CID 103368358
N-tert-butyl-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropan-1-amine
CID 114417430
2-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropanenitrile
CID 114417788
5-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpentanenitrile
CID 114416696
2-amino-5-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpentanenitrile
CID 114417780
1-fluoro-4-methyl-5-nitro-2-(trifluoromethoxy)benzene
CID 134628194
2-(2-fluoro-5-methyl-4-nitrophenoxy)-1-phenylethanamine
CID 114416740
1-cyclopentyl-3-(2-fluoro-5-methyl-4-nitrophenoxy)propan-2-ol
CID 103160727
2-(2-fluoro-5-methyl-4-nitrophenoxy)acetic acid
CID 114416258

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]propanenitrile (CID 103368453) is 3,3,3-trifluoro-2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]propanenitrile is Cc1cc(OCC(C#N)C(F)(F)F)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 3,3,3-trifluoro-2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]propanenitrile?
The InChIKey is SORWRWSDCZDUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F4N2O3/c1-6-2-10(8(12)3-9(6)17(18)19)20-5-7(4-16)11(13,14)15/h2-3,7H,5H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]propanenitrile?
3,3,3-trifluoro-2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]propanenitrile has a molecular weight of 292.19 g/mol, XLogP of 3.12, 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-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]propanenitrile is sourced from PubChem (CID 103368453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).