[C-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)carbonimidoyl] acetate

C11H9F3N2O4 — CID 102270129

IUPAC[C-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)carbonimidoyl] acetate
SMILESCC(=O)O/C(=N\CC(F)(F)F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H9F3N2O4/c1-7(17)20-10(15-6-11(12,13)14)8-2-4-9(5-3-8)16(18)19/h2-5H,6H2,1H3/b15-10-
InChIKeyVVRSLNVBKIMUFA-GDNBJRDFSA-N
MW290.20 g/mol
LogP2.47
Rot. Bonds3

About [C-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)carbonimidoyl] acetate

[C-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)carbonimidoyl] acetate (PubChem CID 102270129) has the molecular formula C11H9F3N2O4 and a molecular weight of 290.20 g/mol. Its IUPAC name is [C-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)carbonimidoyl] acetate.

Molecular Properties

Compound Name[C-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)carbonimidoyl] acetate
PubChem CID102270129
Molecular FormulaC11H9F3N2O4
Molecular Weight290.20 g/mol
Exact Mass290.05
IUPAC Name[C-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)carbonimidoyl] acetate
SMILESCC(=O)O/C(=N\CC(F)(F)F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H9F3N2O4/c1-7(17)20-10(15-6-11(12,13)14)8-2-4-9(5-3-8)16(18)19/h2-5H,6H2,1H3/b15-10-
InChIKeyVVRSLNVBKIMUFA-GDNBJRDFSA-N
XLogP2.47
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.20
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[N-ethyl-C-(4-nitrophenyl)carbonimidoyl] acetate
CID 102270130
4-nitrobenzoic acid;2,2,2-trifluoroethanol
CID 71404405
acetyl 3-(4-nitrophenoxy)propanoate
CID 174384250
[(Z)-1-(dimethylamino)-3-(4-nitrophenyl)-3-oxoprop-1-en-2-yl] acetate
CID 164685832
acetyl acetate;nitrobenzene
CID 172833883
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
S-(2,2,2-trifluoroethyl) 4-nitrobenzenecarbothioate
CID 167061544
acetyloxymethyl 4-nitrobenzoate
CID 141015778
acetyl 2-diazo-2-(4-nitrophenyl)acetate
CID 72988257
1-(2-chloro-2,2-difluoroethoxy)-4-nitrobenzene
CID 134985893
ethyl 4-nitro-N-(3-oxobutanoyl)benzenecarboximidate
CID 54129432
(E)-1-(4-nitrophenyl)-3-(trifluoromethyl)pent-2-en-1-one
CID 170561816

Frequently Asked Questions

What is the IUPAC name of [C-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)carbonimidoyl] acetate?
The IUPAC name of [C-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)carbonimidoyl] acetate (CID 102270129) is [C-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)carbonimidoyl] acetate.
What is the SMILES notation for [C-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)carbonimidoyl] acetate?
The canonical SMILES for [C-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)carbonimidoyl] acetate is CC(=O)O/C(=N\CC(F)(F)F)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [C-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)carbonimidoyl] acetate?
The InChIKey is VVRSLNVBKIMUFA-GDNBJRDFSA-N. The full InChI is InChI=1S/C11H9F3N2O4/c1-7(17)20-10(15-6-11(12,13)14)8-2-4-9(5-3-8)16(18)19/h2-5H,6H2,1H3/b15-10-.
What are the key properties of [C-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)carbonimidoyl] acetate?
[C-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)carbonimidoyl] acetate has a molecular weight of 290.20 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [C-(4-nitrophenyl)-N-(2,2,2-trifluoroethyl)carbonimidoyl] acetate is sourced from PubChem (CID 102270129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).