[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate

C19H15F3N2O5 — CID 8760472

IUPAC[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H15F3N2O5/c1-12(18(26)23-15-8-6-14(7-9-15)19(20,21)22)29-17(25)10-5-13-3-2-4-16(11-13)24(27)28/h2-12H,1H3,(H,23,26)/b10-5+/t12-/m1/s1
InChIKeyCHYNYCRCDXFJLN-SBKJXLNCSA-N
MW408.33 g/mol
LogP4.20
Rot. Bonds6

About [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate

[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 8760472) has the molecular formula C19H15F3N2O5 and a molecular weight of 408.33 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID8760472
Molecular FormulaC19H15F3N2O5
Molecular Weight408.33 g/mol
Exact Mass408.09
IUPAC Name[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H15F3N2O5/c1-12(18(26)23-15-8-6-14(7-9-15)19(20,21)22)29-17(25)10-5-13-3-2-4-16(11-13)24(27)28/h2-12H,1H3,(H,23,26)/b10-5+/t12-/m1/s1
InChIKeyCHYNYCRCDXFJLN-SBKJXLNCSA-N
XLogP4.20
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5077651
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852764
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 42973898
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760379
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 8760464
[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7709666
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7709664
[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-phenylprop-2-enoate
CID 7861007
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 8935247
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 4687686
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786069
[(Z)-(3-nitrophenyl)methylideneamino] N-[4-(trifluoromethyl)phenyl]carbamate
CID 6054760

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate (CID 8760472) is [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate is C[C@@H](OC(=O)/C=C/c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is CHYNYCRCDXFJLN-SBKJXLNCSA-N. The full InChI is InChI=1S/C19H15F3N2O5/c1-12(18(26)23-15-8-6-14(7-9-15)19(20,21)22)29-17(25)10-5-13-3-2-4-16(11-13)24(27)28/h2-12H,1H3,(H,23,26)/b10-5+/t12-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate?
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 408.33 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 8760472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).