N-(1-cyano-1-cyclopropylethyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide

C15H14F3N3O4 — CID 47771874

IUPACN-(1-cyano-1-cyclopropylethyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide
SMILESCC(C#N)(NC(=O)COc1ccc([N+](=O)[O-])cc1C(F)(F)F)C1CC1
InChIInChI=1S/C15H14F3N3O4/c1-14(8-19,9-2-3-9)20-13(22)7-25-12-5-4-10(21(23)24)6-11(12)15(16,17)18/h4-6,9H,2-3,7H2,1H3,(H,20,22)
InChIKeyOYAUVORIHAEWKL-UHFFFAOYSA-N
MW357.29 g/mol
LogP2.80
Rot. Bonds6

About N-(1-cyano-1-cyclopropylethyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide

N-(1-cyano-1-cyclopropylethyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide (PubChem CID 47771874) has the molecular formula C15H14F3N3O4 and a molecular weight of 357.29 g/mol. Its IUPAC name is N-(1-cyano-1-cyclopropylethyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-(1-cyano-1-cyclopropylethyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide
PubChem CID47771874
Molecular FormulaC15H14F3N3O4
Molecular Weight357.29 g/mol
Exact Mass357.09
IUPAC NameN-(1-cyano-1-cyclopropylethyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide
SMILESCC(C#N)(NC(=O)COc1ccc([N+](=O)[O-])cc1C(F)(F)F)C1CC1
InChIInChI=1S/C15H14F3N3O4/c1-14(8-19,9-2-3-9)20-13(22)7-25-12-5-4-10(21(23)24)6-11(12)15(16,17)18/h4-6,9H,2-3,7H2,1H3,(H,20,22)
InChIKeyOYAUVORIHAEWKL-UHFFFAOYSA-N
XLogP2.80
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 52.80
H-Bond Donors ≤ 51
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

N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(3-nitrophenoxy)acetamide
CID 7865319
N-(1-cyano-1-cyclopropylethyl)-2-(2-methyl-3-nitrophenoxy)acetamide
CID 47058585
2-(2-bromo-4-fluorophenoxy)-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 47004249
N-(methylcarbamoyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide
CID 48923966
2-(2-acetylphenoxy)-N-[(1R)-1-cyano-1-cyclopropylethyl]acetamide
CID 7859288
2-(2-acetylphenoxy)-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
CID 7859290
N-(2-methylphenyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide
CID 47073931
1-(cyclopropylmethoxy)-4-nitro-2-(trifluoromethyl)benzene
CID 10563340
N-heptan-2-yl-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide
CID 60586269
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate
CID 7726040
N-tert-butyl-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406582
N-(2-cyano-3-methylbutan-2-yl)-2-(2-methyl-4-nitrophenoxy)acetamide
CID 75389379

Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-1-cyclopropylethyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide?
The IUPAC name of N-(1-cyano-1-cyclopropylethyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide (CID 47771874) is N-(1-cyano-1-cyclopropylethyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide.
What is the SMILES notation for N-(1-cyano-1-cyclopropylethyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide?
The canonical SMILES for N-(1-cyano-1-cyclopropylethyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide is CC(C#N)(NC(=O)COc1ccc([N+](=O)[O-])cc1C(F)(F)F)C1CC1.
What is the InChIKey of N-(1-cyano-1-cyclopropylethyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide?
The InChIKey is OYAUVORIHAEWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O4/c1-14(8-19,9-2-3-9)20-13(22)7-25-12-5-4-10(21(23)24)6-11(12)15(16,17)18/h4-6,9H,2-3,7H2,1H3,(H,20,22).
What are the key properties of N-(1-cyano-1-cyclopropylethyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide?
N-(1-cyano-1-cyclopropylethyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide has a molecular weight of 357.29 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-1-cyclopropylethyl)-2-[4-nitro-2-(trifluoromethyl)phenoxy]acetamide is sourced from PubChem (CID 47771874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).