[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

C19H15ClF3NO3 — CID 8935205

IUPAC[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C19H15ClF3NO3/c1-12(18(26)24-16-5-3-2-4-15(16)20)27-17(25)11-8-13-6-9-14(10-7-13)19(21,22)23/h2-12H,1H3,(H,24,26)/b11-8+/t12-/m0/s1
InChIKeyVIENXGUKUQXDIL-OBIHZWKSSA-N
MW397.78 g/mol
LogP4.94
Rot. Bonds5

About [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 8935205) has the molecular formula C19H15ClF3NO3 and a molecular weight of 397.78 g/mol. Its IUPAC name is [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID8935205
Molecular FormulaC19H15ClF3NO3
Molecular Weight397.78 g/mol
Exact Mass397.07
IUPAC Name[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C19H15ClF3NO3/c1-12(18(26)24-16-5-3-2-4-15(16)20)27-17(25)11-8-13-6-9-14(10-7-13)19(21,22)23/h2-12H,1H3,(H,24,26)/b11-8+/t12-/m0/s1
InChIKeyVIENXGUKUQXDIL-OBIHZWKSSA-N
XLogP4.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.78
LogP ≤ 54.94
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-(2,5-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 8935210
[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 5155564
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7690193
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7852975
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 8935247
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6000257
[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 6294489
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7852841
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880754
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 7967736
[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-phenylprop-2-enoate
CID 7861007
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355507

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate (CID 8935205) is [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is C[C@H](OC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C(=O)Nc1ccccc1Cl.
What is the InChIKey of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is VIENXGUKUQXDIL-OBIHZWKSSA-N. The full InChI is InChI=1S/C19H15ClF3NO3/c1-12(18(26)24-16-5-3-2-4-15(16)20)27-17(25)11-8-13-6-9-14(10-7-13)19(21,22)23/h2-12H,1H3,(H,24,26)/b11-8+/t12-/m0/s1.
What are the key properties of [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate?
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 397.78 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 8935205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).