methyl (E)-2-methyl-4-[4-(trifluoromethyl)anilino]but-2-enoate

C13H14F3NO2 — CID 103233082

IUPACmethyl (E)-2-methyl-4-[4-(trifluoromethyl)anilino]but-2-enoate
SMILESCOC(=O)/C(C)=C/CNc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO2/c1-9(12(18)19-2)7-8-17-11-5-3-10(4-6-11)13(14,15)16/h3-7,17H,8H2,1-2H3/b9-7+
InChIKeyXWEFCGYGJYBPEI-VQHVLOKHSA-N
MW273.25 g/mol
LogP3.24
Rot. Bonds4

About methyl (E)-2-methyl-4-[4-(trifluoromethyl)anilino]but-2-enoate

methyl (E)-2-methyl-4-[4-(trifluoromethyl)anilino]but-2-enoate (PubChem CID 103233082) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is methyl (E)-2-methyl-4-[4-(trifluoromethyl)anilino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-methyl-4-[4-(trifluoromethyl)anilino]but-2-enoate
PubChem CID103233082
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Namemethyl (E)-2-methyl-4-[4-(trifluoromethyl)anilino]but-2-enoate
SMILESCOC(=O)/C(C)=C/CNc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO2/c1-9(12(18)19-2)7-8-17-11-5-3-10(4-6-11)13(14,15)16/h3-7,17H,8H2,1-2H3/b9-7+
InChIKeyXWEFCGYGJYBPEI-VQHVLOKHSA-N
XLogP3.24
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 ≤ 53.24
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

methyl (E)-4-(4-bromoanilino)-2-methylbut-2-enoate
CID 103728185
methyl (E)-4-(3,5-dimethylanilino)-2-methylbut-2-enoate
CID 103235708
methyl (E)-4-(3-bromo-4-methylanilino)-2-methylbut-2-enoate
CID 103251384
methyl (Z)-4-(4-tert-butylanilino)-2-ethylbut-2-enoate
CID 103232175
methyl (E)-2-methyl-4-(thiophen-3-ylamino)but-2-enoate
CID 103255822
dimethyl (Z)-2-[4-(trifluoromethyl)anilino]but-2-enedioate
CID 51402174
2-methoxy-2-methyl-N-[4-(trifluoromethyl)phenyl]propanamide
CID 18709942
N-[4-(2-methoxyethylamino)phenyl]-4-(trifluoromethyl)benzamide
CID 112980946
molecular nitrogen;N-[4-(trifluoromethyl)phenyl]acetamide
CID 175275825
methyl 2-methyl-4-[(1-methylpyrazol-4-yl)amino]but-2-enoate
CID 103256778
methyl 4-[[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
CID 9083088
methyl (E)-4-(2-iodoanilino)-2-methylbut-2-enoate
CID 103236996

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-methyl-4-[4-(trifluoromethyl)anilino]but-2-enoate?
The IUPAC name of methyl (E)-2-methyl-4-[4-(trifluoromethyl)anilino]but-2-enoate (CID 103233082) is methyl (E)-2-methyl-4-[4-(trifluoromethyl)anilino]but-2-enoate.
What is the SMILES notation for methyl (E)-2-methyl-4-[4-(trifluoromethyl)anilino]but-2-enoate?
The canonical SMILES for methyl (E)-2-methyl-4-[4-(trifluoromethyl)anilino]but-2-enoate is COC(=O)/C(C)=C/CNc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (E)-2-methyl-4-[4-(trifluoromethyl)anilino]but-2-enoate?
The InChIKey is XWEFCGYGJYBPEI-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-9(12(18)19-2)7-8-17-11-5-3-10(4-6-11)13(14,15)16/h3-7,17H,8H2,1-2H3/b9-7+.
What are the key properties of methyl (E)-2-methyl-4-[4-(trifluoromethyl)anilino]but-2-enoate?
methyl (E)-2-methyl-4-[4-(trifluoromethyl)anilino]but-2-enoate has a molecular weight of 273.25 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-methyl-4-[4-(trifluoromethyl)anilino]but-2-enoate is sourced from PubChem (CID 103233082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).