methyl (Z)-3-[2-(trifluoromethyl)anilino]pent-2-enoate

C13H14F3NO2 — CID 68542653

IUPACmethyl (Z)-3-[2-(trifluoromethyl)anilino]pent-2-enoate
SMILESCC/C(=C/C(=O)OC)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C13H14F3NO2/c1-3-9(8-12(18)19-2)17-11-7-5-4-6-10(11)13(14,15)16/h4-8,17H,3H2,1-2H3/b9-8-
InChIKeyXQZIDDYCLMXEEL-HJWRWDBZSA-N
MW273.25 g/mol
LogP3.58
Rot. Bonds4

About methyl (Z)-3-[2-(trifluoromethyl)anilino]pent-2-enoate

methyl (Z)-3-[2-(trifluoromethyl)anilino]pent-2-enoate (PubChem CID 68542653) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is methyl (Z)-3-[2-(trifluoromethyl)anilino]pent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[2-(trifluoromethyl)anilino]pent-2-enoate
PubChem CID68542653
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Namemethyl (Z)-3-[2-(trifluoromethyl)anilino]pent-2-enoate
SMILESCC/C(=C/C(=O)OC)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C13H14F3NO2/c1-3-9(8-12(18)19-2)17-11-7-5-4-6-10(11)13(14,15)16/h4-8,17H,3H2,1-2H3/b9-8-
InChIKeyXQZIDDYCLMXEEL-HJWRWDBZSA-N
XLogP3.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 53.58
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

ethyl (E)-4,4,4-trifluoro-3-[2-(trifluoromethyl)anilino]but-2-enoate
CID 166437726
2-methoxy-N-[2-(trifluoromethyl)phenyl]propanamide
CID 113225450
N,N'-bis[2-(trifluoromethyl)phenyl]oxamide
CID 3696493
dimethyl (E)-2-[2-(1,1,2,2,2-pentafluoroethyl)anilino]but-2-enedioate
CID 168567536
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (E)-pent-2-enoate
CID 8673210
methyl (Z)-2-ethyl-4-[2-(trifluoromethyl)anilino]but-2-enoate
CID 103232098
N-[2-(trifluoromethyl)phenyl]carbamoyl chloride
CID 84820766
ethyl 2-[2-(trifluoromethyl)anilino]propanoate
CID 55031551
methyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 108785392
(2S)-2-amino-3-methyl-N-[2-(trifluoromethyl)phenyl]pentanamide;hydrochloride
CID 52986036
2-(4-methoxyphenyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 668862
2-(dimethylamino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 21383101

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[2-(trifluoromethyl)anilino]pent-2-enoate?
The IUPAC name of methyl (Z)-3-[2-(trifluoromethyl)anilino]pent-2-enoate (CID 68542653) is methyl (Z)-3-[2-(trifluoromethyl)anilino]pent-2-enoate.
What is the SMILES notation for methyl (Z)-3-[2-(trifluoromethyl)anilino]pent-2-enoate?
The canonical SMILES for methyl (Z)-3-[2-(trifluoromethyl)anilino]pent-2-enoate is CC/C(=C/C(=O)OC)Nc1ccccc1C(F)(F)F.
What is the InChIKey of methyl (Z)-3-[2-(trifluoromethyl)anilino]pent-2-enoate?
The InChIKey is XQZIDDYCLMXEEL-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-3-9(8-12(18)19-2)17-11-7-5-4-6-10(11)13(14,15)16/h4-8,17H,3H2,1-2H3/b9-8-.
What are the key properties of methyl (Z)-3-[2-(trifluoromethyl)anilino]pent-2-enoate?
methyl (Z)-3-[2-(trifluoromethyl)anilino]pent-2-enoate has a molecular weight of 273.25 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[2-(trifluoromethyl)anilino]pent-2-enoate is sourced from PubChem (CID 68542653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).