[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate

C19H15F4NO3 — CID 7970965

IUPAC[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccccc1F)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15F4NO3/c1-12(27-17(25)10-9-13-5-2-3-8-16(13)20)18(26)24-15-7-4-6-14(11-15)19(21,22)23/h2-12H,1H3,(H,24,26)/b10-9+/t12-/m0/s1
InChIKeyKOHBUIJTQVCBHU-VMPCVLLUSA-N
MW381.33 g/mol
LogP4.43
Rot. Bonds5

About [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate

[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate (PubChem CID 7970965) has the molecular formula C19H15F4NO3 and a molecular weight of 381.33 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
PubChem CID7970965
Molecular FormulaC19H15F4NO3
Molecular Weight381.33 g/mol
Exact Mass381.10
IUPAC Name[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccccc1F)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H15F4NO3/c1-12(27-17(25)10-9-13-5-2-3-8-16(13)20)18(26)24-15-7-4-6-14(11-15)19(21,22)23/h2-12H,1H3,(H,24,26)/b10-9+/t12-/m0/s1
InChIKeyKOHBUIJTQVCBHU-VMPCVLLUSA-N
XLogP4.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-phenylprop-2-enoate
CID 7861007
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-(furan-2-yl)prop-2-enoate
CID 3462787
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970520
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 18288441
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8973500
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852764
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 8973848
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485324
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5077651
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 42973898
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-acetamidobenzoate
CID 2636888
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786960

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate (CID 7970965) is [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate is C[C@H](OC(=O)/C=C/c1ccccc1F)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate?
The InChIKey is KOHBUIJTQVCBHU-VMPCVLLUSA-N. The full InChI is InChI=1S/C19H15F4NO3/c1-12(27-17(25)10-9-13-5-2-3-8-16(13)20)18(26)24-15-7-4-6-14(11-15)19(21,22)23/h2-12H,1H3,(H,24,26)/b10-9+/t12-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate?
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate has a molecular weight of 381.33 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 7970965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).