[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(4-nitrophenoxy)acetate

C18H15F3N2O6 — CID 7770715

IUPAC[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(4-nitrophenoxy)acetate
SMILESC[C@@H](OC(=O)COc1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N2O6/c1-11(17(25)22-13-4-2-3-12(9-13)18(19,20)21)29-16(24)10-28-15-7-5-14(6-8-15)23(26)27/h2-9,11H,10H2,1H3,(H,22,25)/t11-/m1/s1
InChIKeyDRQXPPLFOKGORO-LLVKDONJSA-N
MW412.32 g/mol
LogP3.56
Rot. Bonds7

About [(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(4-nitrophenoxy)acetate

[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(4-nitrophenoxy)acetate (PubChem CID 7770715) has the molecular formula C18H15F3N2O6 and a molecular weight of 412.32 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(4-nitrophenoxy)acetate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(4-nitrophenoxy)acetate
PubChem CID7770715
Molecular FormulaC18H15F3N2O6
Molecular Weight412.32 g/mol
Exact Mass412.09
IUPAC Name[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(4-nitrophenoxy)acetate
SMILESC[C@@H](OC(=O)COc1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H15F3N2O6/c1-11(17(25)22-13-4-2-3-12(9-13)18(19,20)21)29-16(24)10-28-15-7-5-14(6-8-15)23(26)27/h2-9,11H,10H2,1H3,(H,22,25)/t11-/m1/s1
InChIKeyDRQXPPLFOKGORO-LLVKDONJSA-N
XLogP3.56
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate
CID 7770132
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(4-nitrophenoxy)acetate
CID 7770386
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852764
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9318424
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate
CID 8912460
[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-(4-methylphenoxy)propanoate
CID 2445599
[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 4-amino-3-nitrobenzoate
CID 7781697
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-nitrophenoxy)acetate
CID 7770202
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791469
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate
CID 7770110
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-methyl-3-nitrobenzoate
CID 8710068
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate
CID 7855492

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(4-nitrophenoxy)acetate?
The IUPAC name of [(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(4-nitrophenoxy)acetate (CID 7770715) is [(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(4-nitrophenoxy)acetate.
What is the SMILES notation for [(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(4-nitrophenoxy)acetate?
The canonical SMILES for [(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(4-nitrophenoxy)acetate is C[C@@H](OC(=O)COc1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(4-nitrophenoxy)acetate?
The InChIKey is DRQXPPLFOKGORO-LLVKDONJSA-N. The full InChI is InChI=1S/C18H15F3N2O6/c1-11(17(25)22-13-4-2-3-12(9-13)18(19,20)21)29-16(24)10-28-15-7-5-14(6-8-15)23(26)27/h2-9,11H,10H2,1H3,(H,22,25)/t11-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(4-nitrophenoxy)acetate?
[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(4-nitrophenoxy)acetate has a molecular weight of 412.32 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(4-nitrophenoxy)acetate is sourced from PubChem (CID 7770715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).