[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 4-amino-3-nitrobenzoate

C17H14F3N3O5 — CID 7781697

IUPAC[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 4-amino-3-nitrobenzoate
SMILESC[C@@H](OC(=O)c1ccc(N)c([N+](=O)[O-])c1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H14F3N3O5/c1-9(15(24)22-12-4-2-3-11(8-12)17(18,19)20)28-16(25)10-5-6-13(21)14(7-10)23(26)27/h2-9H,21H2,1H3,(H,22,24)/t9-/m1/s1
InChIKeyISHLKLSUWAKYKQ-SECBINFHSA-N
MW397.31 g/mol
LogP3.38
Rot. Bonds5

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

[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 4-amino-3-nitrobenzoate (PubChem CID 7781697) has the molecular formula C17H14F3N3O5 and a molecular weight of 397.31 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 4-amino-3-nitrobenzoate
PubChem CID7781697
Molecular FormulaC17H14F3N3O5
Molecular Weight397.31 g/mol
Exact Mass397.09
IUPAC Name[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 4-amino-3-nitrobenzoate
SMILESC[C@@H](OC(=O)c1ccc(N)c([N+](=O)[O-])c1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H14F3N3O5/c1-9(15(24)22-12-4-2-3-11(8-12)17(18,19)20)28-16(25)10-5-6-13(21)14(7-10)23(26)27/h2-9H,21H2,1H3,(H,22,24)/t9-/m1/s1
InChIKeyISHLKLSUWAKYKQ-SECBINFHSA-N
XLogP3.38
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-(3-methylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 7781535
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 7891032
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 7781556
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-methyl-3-nitrobenzoate
CID 8710068
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-acetamidobenzoate
CID 2636888
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 4-acetamidobenzoate
CID 3520377
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-fluoro-4-methylbenzoate
CID 9386558
(2S)-2-(2-nitrophenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 7819322
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 7473861
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 55362007
[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(4-nitrophenoxy)acetate
CID 7770715
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(trifluoromethyl)benzoate
CID 7860111

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 4-amino-3-nitrobenzoate?
The IUPAC name of [(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 4-amino-3-nitrobenzoate (CID 7781697) is [(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 4-amino-3-nitrobenzoate.
What is the SMILES notation for [(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 4-amino-3-nitrobenzoate?
The canonical SMILES for [(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 4-amino-3-nitrobenzoate is C[C@@H](OC(=O)c1ccc(N)c([N+](=O)[O-])c1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 4-amino-3-nitrobenzoate?
The InChIKey is ISHLKLSUWAKYKQ-SECBINFHSA-N. The full InChI is InChI=1S/C17H14F3N3O5/c1-9(15(24)22-12-4-2-3-11(8-12)17(18,19)20)28-16(25)10-5-6-13(21)14(7-10)23(26)27/h2-9H,21H2,1H3,(H,22,24)/t9-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 4-amino-3-nitrobenzoate?
[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 4-amino-3-nitrobenzoate has a molecular weight of 397.31 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 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] 4-amino-3-nitrobenzoate is sourced from PubChem (CID 7781697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).