[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-nitrophenoxy)acetate

C17H13F3N2O6 — CID 7770202

IUPAC[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-nitrophenoxy)acetate
SMILESC[C@@H](OC(=O)COc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C17H13F3N2O6/c1-9(17(24)21-13-7-6-12(18)15(19)16(13)20)28-14(23)8-27-11-4-2-10(3-5-11)22(25)26/h2-7,9H,8H2,1H3,(H,21,24)/t9-/m1/s1
InChIKeyYCQHWNQHAURHIY-SECBINFHSA-N
MW398.29 g/mol
LogP2.96
Rot. Bonds7

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

[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-nitrophenoxy)acetate (PubChem CID 7770202) has the molecular formula C17H13F3N2O6 and a molecular weight of 398.29 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-nitrophenoxy)acetate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-nitrophenoxy)acetate
PubChem CID7770202
Molecular FormulaC17H13F3N2O6
Molecular Weight398.29 g/mol
Exact Mass398.07
IUPAC Name[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-nitrophenoxy)acetate
SMILESC[C@@H](OC(=O)COc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C17H13F3N2O6/c1-9(17(24)21-13-7-6-12(18)15(19)16(13)20)28-14(23)8-27-11-4-2-10(3-5-11)22(25)26/h2-7,9H,8H2,1H3,(H,21,24)/t9-/m1/s1
InChIKeyYCQHWNQHAURHIY-SECBINFHSA-N
XLogP2.96
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_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

[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-nitrobenzoate
CID 7504406
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7846079
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate
CID 7770110
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 55416642
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2-methoxyphenoxy)acetate
CID 8913382
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-amino-4-nitrobenzoate
CID 7148999
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-amino-4-nitrobenzoate
CID 18100383
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate
CID 7770132
[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(4-nitrophenoxy)acetate
CID 7770715
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-phenoxypropanoate
CID 9139857
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate
CID 8954475
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate
CID 8954579

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-nitrophenoxy)acetate?
The IUPAC name of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-nitrophenoxy)acetate (CID 7770202) is [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-nitrophenoxy)acetate.
What is the SMILES notation for [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-nitrophenoxy)acetate?
The canonical SMILES for [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-nitrophenoxy)acetate is C[C@@H](OC(=O)COc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-nitrophenoxy)acetate?
The InChIKey is YCQHWNQHAURHIY-SECBINFHSA-N. The full InChI is InChI=1S/C17H13F3N2O6/c1-9(17(24)21-13-7-6-12(18)15(19)16(13)20)28-14(23)8-27-11-4-2-10(3-5-11)22(25)26/h2-7,9H,8H2,1H3,(H,21,24)/t9-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-nitrophenoxy)acetate?
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-nitrophenoxy)acetate has a molecular weight of 398.29 g/mol, XLogP of 2.96, 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-(2,3,4-trifluoroanilino)propan-2-yl] 2-(4-nitrophenoxy)acetate is sourced from PubChem (CID 7770202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).